1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 743656
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CC(c2c(C)cccc2)(CC1)O)C
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C20H25N5O/c1-15-6-4-5-7-19(15)20(26)8-9-23(12-20)11-18-10-16(2)25(17(18)3)24-13-21-22-14-24/h4-7,10,13-14,26H,8-9,11-12H2,1-3H3
• InChIKey: HRHHAVCSOSCREK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-3-(2-methylphenyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.679871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4441428
• LogD (pH = 7.4): -0.90789676
• Log P: 0.8103289
• 摩尔折射率: 108.5116 cm^3
• 极化性: 39.047504 Å^3
• 极化表面积: 59.11 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.83
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 4