3-(2-hydroxyphenyl)-N-[(1R,2S)-2-phenylcyclohexyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 684718
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N[C@H]1[C@H](c2ccccc2)CCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-21-13-7-5-11-17(21)19-14-20(25-24-19)22(27)23-18-12-6-4-10-16(18)15-8-2-1-3-9-15/h1-3,5,7-9,11,13-14,16,18,26H,4,6,10,12H2,(H,23,27)(H,24,25)/t16-,18+/m0/s1
• InChIKey: SCRZCNSYSFNAST-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[(1R,2S)-2-phenylcyclohexyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[(1R,2S)-2-phenylcyclohexyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[(1R*,2S*)-2-phenylcyclohexyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.814782
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.299088
• LogD (pH = 7.4): 4.2830677
• Log P: 4.299305
• 摩尔折射率: 105.9239 cm^3
• 极化性: 41.464684 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.86
• LOG S: -3.7
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4