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

• ChemBase编号: 765505
• 分子式: C16H16N6O2S
• 平均质量: 356.40224
• 单一同位素质量: 356.10554478
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NCCSc1nnnn1C
• InChI: InChI=1S/C16H16N6O2S/c1-22-16(19-20-21-22)25-10-9-17-14(23)12-7-8-13(18-15(12)24)11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,17,23)(H,18,24)
• InChIKey: TZTVNGNOUDAQLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.110125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5527019
• LogD (pH = 7.4): 0.55196226
• Log P: 0.5527115
• 摩尔折射率: 110.5226 cm^3
• 极化性: 35.874084 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.46
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6