(2S)-2-{3-[(2-methoxyphenyl)methyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl}pyrrolidine-1-carboxamide

• ChemBase编号: 478596
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(n(nc(n1)Cc1c(OC)cccc1)c1ncccc1)[C@H]1N(C(=O)N)CCC1
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)[C@@H]1CCCN1C(=O)N)c1ccccn1
• InChI: InChI=1S/C20H22N6O2/c1-28-16-9-3-2-7-14(16)13-17-23-19(15-8-6-12-25(15)20(21)27)26(24-17)18-10-4-5-11-22-18/h2-5,7,9-11,15H,6,8,12-13H2,1H3,(H2,21,27)/t15-/m0/s1
• InChIKey: RJSWUOJYVMWSPI-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{3-[(2-methoxyphenyl)methyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl}pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-{5-[(2-methoxyphenyl)methyl]-2-(pyridin-2-yl)-1,2,4-triazol-3-yl}pyrrolidine-1-carboxamide
• 别名: (2S)-2-[3-(2-methoxybenzyl)-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.081374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.530079
• LogD (pH = 7.4): 2.53011
• Log P: 2.5301101
• 摩尔折射率: 105.6638 cm^3
• 极化性: 39.665157 Å^3
• 极化表面积: 99.16 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: 0.31
• LOG S: -3.53
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 5