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

• ChemBase编号: 406352
• 分子式: C15H15N7O2
• 平均质量: 325.3253
• 单一同位素质量: 325.12872276
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1nc(n[nH]1)c1nccnc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C15H15N7O2/c1-8-5-9(2)19-15(24)12(8)14(23)18-7-11-20-13(22-21-11)10-6-16-3-4-17-10/h3-6H,7H2,1-2H3,(H,18,23)(H,19,24)(H,20,21,22)
• InChIKey: XKSOMALDRGVBLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.245849
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5959079
• LogD (pH = 7.4): -0.651317
• Log P: -0.5951504
• 摩尔折射率: 98.466 cm^3
• 极化性: 32.58025 Å^3
• 极化表面积: 125.55 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: 6
• 质子供体: 3
• Log P: -0.58
• LOG S: -2.39
• 极化表面积: 129.31 Å^2
• 可自由旋转的化学键: 4