3-({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)amino)-2,2-dimethylpropan-1-ol

• ChemBase编号: 688038
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(CC(CO)(C)C)C
• Canonical SMILES: OCC(CN(Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)C)(C)C
• InChI: InChI=1S/C23H35N3O/c1-23(2,17-27)16-25(3)14-21-15-26(4)24-22(21)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h10-13,15,18,27H,5-9,14,16-17H2,1-4H3
• InChIKey: LKYPNNDIDSYZQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)amino)-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-({[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}(methyl)amino)-2,2-dimethylpropan-1-ol
• 别名: 3-[{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)amino]-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 15.088292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6797677
• LogD (pH = 7.4): 3.3135147
• Log P: 4.8321004
• 摩尔折射率: 124.3769 cm^3
• 极化性: 45.18377 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -4.73
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7