(1S,2R)-2-({[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)cyclohexan-1-ol

• ChemBase编号: 690311
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)CN([C@H]1[C@@H](O)CCCC1)C
• Canonical SMILES: Cc1cc(CN([C@@H]2CCCC[C@@H]2O)C)c(c(c1)C)n1cccn1
• InChI: InChI=1S/C19H27N3O/c1-14-11-15(2)19(22-10-6-9-20-22)16(12-14)13-21(3)17-7-4-5-8-18(17)23/h6,9-12,17-18,23H,4-5,7-8,13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: DDQPICWCOMKGJD-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-2-({[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)cyclohexan-1-ol
• IUPAC传统名: (1S,2R)-2-({[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}(methyl)amino)cyclohexan-1-ol
• 别名: (1S*,2R*)-2-[[3,5-dimethyl-2-(1H-pyrazol-1-yl)benzyl](methyl)amino]cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.596701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3418969
• LogD (pH = 7.4): 1.5416052
• Log P: 3.7516708
• 摩尔折射率: 95.4205 cm^3
• 极化性: 37.103172 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 3.34
• LOG S: -3.33
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4