N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-2-(pyridin-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 453938
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: C(=O)(N1C(c2ncccc2)CCC1)Nc1cc(n2cnnc2)ccc1CC
• Canonical SMILES: CCc1ccc(cc1NC(=O)N1CCCC1c1ccccn1)n1cnnc1
• InChI: InChI=1S/C20H22N6O/c1-2-15-8-9-16(25-13-22-23-14-25)12-18(15)24-20(27)26-11-5-7-19(26)17-6-3-4-10-21-17/h3-4,6,8-10,12-14,19H,2,5,7,11H2,1H3,(H,24,27)
• InChIKey: FLNLMRKIOGENFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-2-(pyridin-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-2-(pyridin-2-yl)pyrrolidine-1-carboxamide
• 别名: N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-2-pyridin-2-ylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.226558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.277126
• LogD (pH = 7.4): 2.2913074
• Log P: 2.291492
• 摩尔折射率: 116.4177 cm^3
• 极化性: 39.639183 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.84
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4