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

• ChemBase编号: 659591
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: n1(c2ncc(C(=O)N(CCc3ncccc3)C)cc2)cnnc1
• Canonical SMILES: CN(C(=O)c1ccc(nc1)n1cnnc1)CCc1ccccn1
• InChI: InChI=1S/C16H16N6O/c1-21(9-7-14-4-2-3-8-17-14)16(23)13-5-6-15(18-10-13)22-11-19-20-12-22/h2-6,8,10-12H,7,9H2,1H3
• InChIKey: HQAXQAZRCPYUOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23163836
• LogD (pH = 7.4): 0.27543187
• Log P: 0.27602148
• 摩尔折射率: 97.8839 cm^3
• 极化性: 32.034195 Å^3
• 极化表面积: 76.8 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: 0
• Log P: -0.92
• LOG S: -0.67
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5