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

• ChemBase编号: 585687
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C16H16N6O2/c1-9-7-12(16(24)19-10(9)2)15(23)18-8-13-20-14(22-21-13)11-3-5-17-6-4-11/h3-7H,8H2,1-2H3,(H,18,23)(H,19,24)(H,20,21,22)
• InChIKey: QREVMGGONNRMAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7632775
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.24803962
• LogD (pH = 7.4): 0.10040224
• Log P: 0.25150362
• 摩尔折射率: 100.9949 cm^3
• 极化性: 33.430984 Å^3
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.21
• LOG S: -2.7
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 4