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

• ChemBase编号: 689847
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1(c2ncc(C(=O)NCC3N(CCC3)CC)cc2)cnnc1
• Canonical SMILES: CCN1CCCC1CNC(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C15H20N6O/c1-2-20-7-3-4-13(20)9-17-15(22)12-5-6-14(16-8-12)21-10-18-19-11-21/h5-6,8,10-11,13H,2-4,7,9H2,1H3,(H,17,22)
• InChIKey: SCNYMNILJMAWOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3974495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8544962
• LogD (pH = 7.4): -1.1140239
• Log P: 0.068077125
• 摩尔折射率: 96.3332 cm^3
• 极化性: 31.506895 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.6
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5