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N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(2-propyl-1H-1,3-benzodiazol-1-yl)propanamide
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ChemBase ID:
470197
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Molecular Formular:
C21H27N5O
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Molecular Mass:
365.47198
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Monoisotopic Mass:
365.22156051
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SMILES and InChIs
SMILES:
n1(c(nc2c1cccc2)CCC)C(C(=O)N(Cc1n[nH]c(c1)C1CC1)C)C
Canonical SMILES:
CCCc1nc2c(n1C(C(=O)N(Cc1n[nH]c(c1)C1CC1)C)C)cccc2
InChI:
InChI=1S/C21H27N5O/c1-4-7-20-22-17-8-5-6-9-19(17)26(20)14(2)21(27)25(3)13-16-12-18(24-23-16)15-10-11-15/h5-6,8-9,12,14-15H,4,7,10-11,13H2,1-3H3,(H,23,24)
InChIKey:
UUKRNENMXZJVEM-UHFFFAOYSA-N
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Cite this record
CBID:470197 http://www.chembase.cn/molecule-470197.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(2-propyl-1H-1,3-benzodiazol-1-yl)propanamide
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IUPAC Traditional name
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N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(2-propyl-1,3-benzodiazol-1-yl)propanamide
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Synonyms
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N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(2-propyl-1H-benzimidazol-1-yl)propanamide
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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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14.068033
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.6458495
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LogD (pH = 7.4)
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3.158032
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Log P
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3.171966
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Molar Refractivity
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105.8488 cm3
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Polarizability
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41.625076 Å3
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Polar Surface Area
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66.81 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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3.08
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LOG S
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-4.49
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Polar Surface Area
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66.81 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent