N-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-2-(pyridin-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 389676
• 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)Nc1c(c(c2n(cnn2)C)ccc1)C
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Nc1cccc(c1C)c1nncn1C
• InChI: InChI=1S/C20H22N6O/c1-14-15(19-24-22-13-25(19)2)7-5-9-16(14)23-20(27)26-12-6-10-18(26)17-8-3-4-11-21-17/h3-5,7-9,11,13,18H,6,10,12H2,1-2H3,(H,23,27)
• InChIKey: JWOXMECXVGDDBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-2-(pyridin-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-(pyridin-2-yl)pyrrolidine-1-carboxamide
• 别名: N-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-2-pyridin-2-ylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.276369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.199186
• LogD (pH = 7.4): 2.2135482
• Log P: 2.213735
• 摩尔折射率: 116.8214 cm^3
• 极化性: 39.559372 Å^3
• 极化表面积: 75.94 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: 1.59
• LOG S: -1.9
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3