(2S,4S)-4-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 396701
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2n(cnc2c2ccccc2)[C@H]2C[C@H](N(C2)C)C(=O)O)c(n(nc1)C)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)O)n1cnc(c1c1cnn(c1C)C)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-13-16(10-22-24(13)3)19-18(14-7-5-4-6-8-14)21-12-25(19)15-9-17(20(26)27)23(2)11-15/h4-8,10,12,15,17H,9,11H2,1-3H3,(H,26,27)/t15-,17-/m0/s1
• InChIKey: KNGLZCAZESKYLO-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-[5-(1,5-dimethylpyrazol-4-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidine-2-carboxylic acid
• 别名: (4S)-4-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-methyl-L-proline

理论计算性质

JChem

• Acid pKa: 1.0783305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.889385
• LogD (pH = 7.4): -0.7704779
• Log P: -0.7723632
• 摩尔折射率: 114.1561 cm^3
• 极化性: 41.740517 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -6.42
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4