N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 792040
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(c2ncc(C(=O)NCCN3CC(CC3)c3ccccc3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H22N6O/c27-20(17-6-7-19(22-12-17)26-14-23-24-15-26)21-9-11-25-10-8-18(13-25)16-4-2-1-3-5-16/h1-7,12,14-15,18H,8-11,13H2,(H,21,27)
• InChIKey: ASGPETYEOHAWFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.401389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5977786
• LogD (pH = 7.4): 0.17208259
• Log P: 1.1502789
• 摩尔折射率: 116.481 cm^3
• 极化性: 39.16521 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: 0.76
• LOG S: -2.49
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6