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

• ChemBase编号: 392282
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NCc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C23H33N3O/c1-26-16-20(15-24-21-11-13-22(27)14-12-21)23(25-26)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h7-10,16-17,21-22,24,27H,2-6,11-15H2,1H3/t21-,22-
• InChIKey: HAVRPVOOFAEMNE-HZCBDIJESA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-({[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}amino)cyclohexan-1-ol
• 别名: trans-4-({[3-(4-cyclohexylphenyl)-1-methyl-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): 1.3275621
• LogD (pH = 7.4): 2.3011928
• Log P: 4.5200715
• 摩尔折射率: 121.8489 cm^3
• 极化性: 44.443584 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: -5.55
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5