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

• ChemBase编号: 349306
• 分子式: C12H16N6O2S
• 平均质量: 308.35944
• 单一同位素质量: 308.10554478
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCCSc1nnnn1C
• InChI: InChI=1S/C12H16N6O2S/c1-7-6-9(11(20)14-8(7)2)10(19)13-4-5-21-12-15-16-17-18(12)3/h6H,4-5H2,1-3H3,(H,13,19)(H,14,20)
• InChIKey: IHDNQOOJRUGFBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.003516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.29976046
• LogD (pH = 7.4): -0.29985496
• Log P: -0.2997591
• 摩尔折射率: 94.9406 cm^3
• 极化性: 29.947237 Å^3
• 极化表面积: 101.8 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: 2
• Log P: -0.24
• LOG S: -2.55
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5