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5-(4-chlorophenyl)-N-[1-(cyclopropylmethyl)azepan-3-yl]-4-methyl-1H-pyrazole-3-carboxamide
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ChemBase ID:
470660
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Molecular Formular:
C21H27ClN4O
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Molecular Mass:
386.91828
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Monoisotopic Mass:
386.18733918
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SMILES and InChIs
SMILES:
c1(c(c([nH]n1)c1ccc(cc1)Cl)C)C(=O)NC1CN(CC2CC2)CCCC1
Canonical SMILES:
Clc1ccc(cc1)c1[nH]nc(c1C)C(=O)NC1CCCCN(C1)CC1CC1
InChI:
InChI=1S/C21H27ClN4O/c1-14-19(16-7-9-17(22)10-8-16)24-25-20(14)21(27)23-18-4-2-3-11-26(13-18)12-15-5-6-15/h7-10,15,18H,2-6,11-13H2,1H3,(H,23,27)(H,24,25)
InChIKey:
BBOJVGYKQFKTJC-UHFFFAOYSA-N
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Cite this record
CBID:470660 http://www.chembase.cn/molecule-470660.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(4-chlorophenyl)-N-[1-(cyclopropylmethyl)azepan-3-yl]-4-methyl-1H-pyrazole-3-carboxamide
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IUPAC Traditional name
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5-(4-chlorophenyl)-N-[1-(cyclopropylmethyl)azepan-3-yl]-4-methyl-1H-pyrazole-3-carboxamide
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Synonyms
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5-(4-chlorophenyl)-N-[1-(cyclopropylmethyl)azepan-3-yl]-4-methyl-1H-pyrazole-3-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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10.701166
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.9611789
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LogD (pH = 7.4)
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2.5808926
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Log P
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4.023577
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Molar Refractivity
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109.9815 cm3
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Polarizability
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43.02756 Å3
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Polar Surface Area
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61.02 Å2
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Rotatable Bonds
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5
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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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2
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Log P
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3.3
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LOG S
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-4.84
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Polar Surface Area
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61.02 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent