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

• ChemBase编号: 862890
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(c2cc(C(=O)NCCN3CC(c4c(C)cccc4)CC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H24N6O/c1-16-4-2-3-5-19(16)18-7-10-26(13-18)11-9-23-21(28)17-6-8-22-20(12-17)27-14-24-25-15-27/h2-6,8,12,14-15,18H,7,9-11,13H2,1H3,(H,23,28)
• InChIKey: FGHLYNBHZRRKGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.536983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1555299
• LogD (pH = 7.4): 0.60601974
• Log P: 1.6637003
• 摩尔折射率: 121.5222 cm^3
• 极化性: 40.928955 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: 0.82
• LOG S: -2.65
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6