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

• ChemBase编号: 400892
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(nc(nn1c1ccc(cc1)OC)c1ccncc1)[C@H]1N(C(=O)N)CCC1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1[C@@H]1CCCN1C(=O)N)c1ccncc1
• InChI: InChI=1S/C19H20N6O2/c1-27-15-6-4-14(5-7-15)25-18(16-3-2-12-24(16)19(20)26)22-17(23-25)13-8-10-21-11-9-13/h4-11,16H,2-3,12H2,1H3,(H2,20,26)/t16-/m0/s1
• InChIKey: KFROOTOLPVWCDC-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.277773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9398754
• LogD (pH = 7.4): 1.9409437
• Log P: 1.9409574
• 摩尔折射率: 111.4151 cm^3
• 极化性: 39.23731 Å^3
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.67
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 4