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5-(4-chlorophenyl)-N-[1-(cyclopropylmethyl)azepan-3-yl]-4-methyl-1H-pyrazole-3-carboxamide

ChemBase ID: 470660
Molecular Formular: C21H27ClN4O
Molecular Mass: 386.91828
Monoisotopic Mass: 386.18733918
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

Cite this record

CBID:470660 http://www.chembase.cn/molecule-470660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-chlorophenyl)-N-[1-(cyclopropylmethyl)azepan-3-yl]-4-methyl-1H-pyrazole-3-carboxamide
IUPAC Traditional name
5-(4-chlorophenyl)-N-[1-(cyclopropylmethyl)azepan-3-yl]-4-methyl-1H-pyrazole-3-carboxamide
Synonyms
5-(4-chlorophenyl)-N-[1-(cyclopropylmethyl)azepan-3-yl]-4-methyl-1H-pyrazole-3-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.701166  H Acceptors
H Donor LogD (pH = 5.5) 0.9611789 
LogD (pH = 7.4) 2.5808926  Log P 4.023577 
Molar Refractivity 109.9815 cm3 Polarizability 43.02756 Å3
Polar Surface Area 61.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.3  LOG S -4.84 
Polar Surface Area 61.02 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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