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

• ChemBase编号: 783845
• 分子式: C11H14N6O2S
• 平均质量: 294.33286
• 单一同位素质量: 294.08989472
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)NCCSc1nnnn1C
• InChI: InChI=1S/C11H14N6O2S/c1-7-5-8(6-9(18)13-7)10(19)12-3-4-20-11-14-15-16-17(11)2/h5-6H,3-4H2,1-2H3,(H,12,19)(H,13,18)
• InChIKey: HDLKEVFFOOIMCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.966973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6953115
• LogD (pH = 7.4): -0.6954139
• Log P: -0.6953096
• 摩尔折射率: 90.5835 cm^3
• 极化性: 28.121696 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: -0.83
• LOG S: -1.95
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5