N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 775239
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(c2nc(C(=O)NCCN3CC(c4c(C)cccc4)CC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H24N6O/c1-16-5-2-3-6-18(16)17-9-11-26(13-17)12-10-22-21(28)19-7-4-8-20(25-19)27-14-23-24-15-27/h2-8,14-15,17H,9-13H2,1H3,(H,22,28)
• InChIKey: ZCNUQYFUIIYYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.969567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72792274
• LogD (pH = 7.4): 1.0388552
• Log P: 2.0495505
• 摩尔折射率: 121.1502 cm^3
• 极化性: 40.93405 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.8
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6