3-hydroxy-N-(1-methyl-1H-pyrazol-4-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 750192
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: C(=O)(N1CC(c2c(C)cccc2)(CC1)O)Nc1cn(nc1)C
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)Nc1cnn(c1)C
• InChI: InChI=1S/C16H20N4O2/c1-12-5-3-4-6-14(12)16(22)7-8-20(11-16)15(21)18-13-9-17-19(2)10-13/h3-6,9-10,22H,7-8,11H2,1-2H3,(H,18,21)
• InChIKey: OATUAJQVBOYFFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-(1-methyl-1H-pyrazol-4-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-hydroxy-3-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
• 别名: 3-hydroxy-3-(2-methylphenyl)-N-(1-methyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.302161
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1723638
• LogD (pH = 7.4): 1.172334
• Log P: 1.1723859
• 摩尔折射率: 96.6968 cm^3
• 极化性: 31.695904 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.78
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 2