6-methyl-2-oxo-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 437642
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: n1c(n[nH]c1CCNC(=O)c1cc(=O)[nH]c(c1)C)c1cnccc1
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C16H16N6O2/c1-10-7-12(8-14(23)19-10)16(24)18-6-4-13-20-15(22-21-13)11-3-2-5-17-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,18,24)(H,19,23)(H,20,21,22)
• InChIKey: PODYNHHUXDKHIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-methyl-6-oxo-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-1H-pyridine-4-carboxamide
• 别名: 6-methyl-2-oxo-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.984894
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.08540361
• LogD (pH = 7.4): -0.003747136
• Log P: 0.09359515
• 摩尔折射率: 101.3372 cm^3
• 极化性: 33.433643 Å^3
• 极化表面积: 112.66 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: 3
• Log P: -0.44
• LOG S: -2.5
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 5