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

• ChemBase编号: 478990
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: n1n(cc(c1c1cc(ccc1)C)CN[C@@H]1CC[C@H](CC1)O)c1ccc(cc1)C
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NCc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H29N3O/c1-17-6-10-22(11-7-17)27-16-20(15-25-21-8-12-23(28)13-9-21)24(26-27)19-5-3-4-18(2)14-19/h3-7,10-11,14,16,21,23,25,28H,8-9,12-13,15H2,1-2H3/t21-,23-
• InChIKey: OUFKWGWWKYJWJB-AFARHQOCSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}amino)cyclohexan-1-ol
• 别名: trans-4-({[3-(3-methylphenyl)-1-(4-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): 1.9006014
• LogD (pH = 7.4): 2.897062
• Log P: 5.089884
• 摩尔折射率: 115.198 cm^3
• 极化性: 46.299038 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.3
• LOG S: -5.85
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5