(2S)-2-[3-cyclopropyl-1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 530143
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(c(nc(n1)C1CC1)[C@H]1N(C(=O)N)CCC1)c1cc(=O)n(c2c1cccc2)C
• Canonical SMILES: NC(=O)N1CCC[C@H]1c1nc(nn1c1cc(=O)n(c2c1cccc2)C)C1CC1
• InChI: InChI=1S/C20H22N6O2/c1-24-14-6-3-2-5-13(14)16(11-17(24)27)26-19(22-18(23-26)12-8-9-12)15-7-4-10-25(15)20(21)28/h2-3,5-6,11-12,15H,4,7-10H2,1H3,(H2,21,28)/t15-/m0/s1
• InChIKey: BCTQPDFRUIDNRE-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[3-cyclopropyl-1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-[5-cyclopropyl-2-(1-methyl-2-oxoquinolin-4-yl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
• 别名: (2S)-2-[3-cyclopropyl-1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.134683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.158199
• LogD (pH = 7.4): 1.1581993
• Log P: 1.1581994
• 摩尔折射率: 116.2891 cm^3
• 极化性: 39.072517 Å^3
• 极化表面积: 97.35 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: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.93
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 3