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

• ChemBase编号: 842606
• 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(CCC(O)(C)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)CCC(O)(C)C
• InChI: InChI=1S/C23H35N3O/c1-23(2,27)14-15-25(3)16-21-17-26(4)24-22(21)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h10-13,17-18,27H,5-9,14-16H2,1-4H3
• InChIKey: CHNWAZGTOYZDAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.355157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4288754
• LogD (pH = 7.4): 3.0791688
• Log P: 4.557577
• 摩尔折射率: 124.6746 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