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

• ChemBase编号: 532141
• 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)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1c(ncn1[C@@H]1CN([C@@H](C1)C(=O)O)C)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-3-24-11-15(10-22-24)19-18(14-7-5-4-6-8-14)21-13-25(19)16-9-17(20(26)27)23(2)12-16/h4-8,10-11,13,16-17H,3,9,12H2,1-2H3,(H,26,27)/t16-,17-/m0/s1
• InChIKey: UNSFWMFMXOIOAY-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.582658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7290206
• LogD (pH = 7.4): -0.6132383
• Log P: -0.6150347
• 摩尔折射率: 113.755 cm^3
• 极化性: 41.821857 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -6.48
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5