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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

ChemBase ID: 340163
Molecular Formular: C24H28N6O3
Molecular Mass: 448.51752
Monoisotopic Mass: 448.22228879
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

Cite this record

CBID:340163 http://www.chembase.cn/molecule-340163.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[2-(diethylamino)ethyl]-1H-pyrazole-4-carboxamide
IUPAC Traditional name
1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[2-(diethylamino)ethyl]pyrazole-4-carboxamide
Synonyms
1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-[2-(diethylamino)ethyl]-1H-pyrazole-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.474283  H Acceptors
H Donor LogD (pH = 5.5) -0.3208832 
LogD (pH = 7.4) 1.2524644  Log P 2.9005566 
Molar Refractivity 125.3956 cm3 Polarizability 48.500164 Å3
Polar Surface Area 94.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.86  LOG S -4.6 
Polar Surface Area 94.4 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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