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

• ChemBase编号: 674120
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-{[2-(imidazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[2-(1H-imidazol-1-yl)benzyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.313172
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.609328
• LogD (pH = 7.4): 3.0514014
• Log P: 3.0842562
• 摩尔折射率: 112.0752 cm^3
• 极化性: 38.732502 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.75
• LOG S: -4.95
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5