(1r,4r)-4-({[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)cyclohexan-1-ol

• ChemBase编号: 501467
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: n1n(cc(c1c1cc(F)ccc1)CN[C@@H]1CC[C@H](CC1)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CN[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C23H26FN3O2/c1-29-22-11-7-20(8-12-22)27-15-17(14-25-19-5-9-21(28)10-6-19)23(26-27)16-3-2-4-18(24)13-16/h2-4,7-8,11-13,15,19,21,25,28H,5-6,9-10,14H2,1H3/t19-,21-
• InChIKey: PKMNJNBSKMAENZ-XUTJKUGGSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-({[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}amino)cyclohexan-1-ol
• 别名: trans-4-({[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)cyclohexanol

理论计算性质

JChem

• Acid pKa: 15.256606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8588285
• LogD (pH = 7.4): 1.8555452
• Log P: 4.0480714
• 摩尔折射率: 111.7952 cm^3
• 极化性: 44.832733 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.71
• LOG S: -4.99
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5