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

• ChemBase编号: 425122
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C17H17N5O2/c1-11-7-12(2)21-17(24)15(11)16(23)19-8-13-5-3-4-6-14(13)22-10-18-9-20-22/h3-7,9-10H,8H2,1-2H3,(H,19,23)(H,21,24)
• InChIKey: KSDDPUVKRSWIMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.589946
• LogD (pH = 7.4): 0.58995396
• Log P: 0.5900444
• 摩尔折射率: 93.088 cm^3
• 极化性: 34.30178 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.93
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4