1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 616938
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Cc1cc(ccc1C)c1n[nH]cc1CN1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C23H27N3O/c1-16-8-9-19(12-18(16)3)22-20(13-24-25-22)14-26-11-10-23(27,15-26)21-7-5-4-6-17(21)2/h4-9,12-13,27H,10-11,14-15H2,1-3H3,(H,24,25)
• InChIKey: JTEUMDHPMJWJCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-(2-methylphenyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.619853
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3881224
• LogD (pH = 7.4): 2.8435097
• Log P: 4.6985083
• 摩尔折射率: 111.537 cm^3
• 极化性: 43.65915 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 3.79
• LOG S: -4.06
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4