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1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[2-(diethylamino)ethyl]-1H-pyrazole-4-carboxamide
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ChemBase ID:
340163
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Molecular Formular:
C24H28N6O3
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Molecular Mass:
448.51752
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Monoisotopic Mass:
448.22228879
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SMILES and InChIs
SMILES:
n1(c(c(cn1)C(=O)NCCN(CC)CC)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
Canonical SMILES:
CCN(CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)CC
InChI:
InChI=1S/C24H28N6O3/c1-3-29(4-2)12-11-25-23(31)18-14-27-30(22(18)16-5-6-16)24-26-10-9-19(28-24)17-7-8-20-21(13-17)33-15-32-20/h7-10,13-14,16H,3-6,11-12,15H2,1-2H3,(H,25,31)
InChIKey:
IUVHPKKFSHHVJN-UHFFFAOYSA-N
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Cite this record
CBID:340163 http://www.chembase.cn/molecule-340163.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[2-(diethylamino)ethyl]-1H-pyrazole-4-carboxamide
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IUPAC Traditional name
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1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[2-(diethylamino)ethyl]pyrazole-4-carboxamide
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Synonyms
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1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-[2-(diethylamino)ethyl]-1H-pyrazole-4-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.474283
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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-0.3208832
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LogD (pH = 7.4)
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1.2524644
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Log P
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2.9005566
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Molar Refractivity
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125.3956 cm3
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Polarizability
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48.500164 Å3
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Polar Surface Area
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94.4 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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8
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H Donor
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1
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Log P
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2.86
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LOG S
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-4.6
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Polar Surface Area
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94.4 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent