3-cyclohexyl-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 674120
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C20H23N5O/c26-20(17-13-23-24-19(17)15-6-2-1-3-7-15)22-12-16-8-4-5-9-18(16)25-11-10-21-14-25/h4-5,8-11,13-15H,1-3,6-7,12H2,(H,22,26)(H,23,24)
• InChIKey: XIPCOWDWGROVQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-{[2-(imidazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-[2-(1H-imidazol-1-yl)benzyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.313172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.609328
• LogD (pH = 7.4): 3.0514014
• Log P: 3.0842562
• Molar Refractivity: 112.0752 cm^3
• Polarizability: 38.732502 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.75
• LOG S: -4.95
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5