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

• ChemBase编号: 347073
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: n1n(cc(c1c1cc(F)ccc1)CN[C@@H]1CC[C@H](CC1)O)c1cc(ccc1)C
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NCc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C23H26FN3O/c1-16-4-2-7-21(12-16)27-15-18(14-25-20-8-10-22(28)11-9-20)23(26-27)17-5-3-6-19(24)13-17/h2-7,12-13,15,20,22,25,28H,8-11,14H2,1H3/t20-,22-
• InChIKey: QBFFGQRUWTYGKP-AQYVVDRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5299215
• LogD (pH = 7.4): 2.5266414
• Log P: 4.7191644
• 摩尔折射率: 110.3732 cm^3
• 极化性: 44.102623 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 2
• Log P: 3.99
• LOG S: -5.52
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5