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

• ChemBase编号: 544774
• 分子式: C11H12N6O2S
• 平均质量: 292.31698
• 单一同位素质量: 292.07424465
• SMILES: c1(n(nnn1)C)SCCNC(=O)C(=O)c1cnccc1
• Canonical SMILES: O=C(C(=O)c1cccnc1)NCCSc1nnnn1C
• InChI: InChI=1S/C11H12N6O2S/c1-17-11(14-15-16-17)20-6-5-13-10(19)9(18)8-3-2-4-12-7-8/h2-4,7H,5-6H2,1H3,(H,13,19)
• InChIKey: ADINJWWTGJHPNJ-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-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-oxo-2-(pyridin-3-yl)acetamide
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-oxo-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.950167
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07989223
• LogD (pH = 7.4): -0.07653698
• Log P: -0.07648301
• 摩尔折射率: 86.8187 cm^3
• 极化性: 27.665665 Å^3
• 极化表面积: 102.66 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: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.56
• 极化表面积: 102.66 Å^2
• 可自由旋转的化学键: 6