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

• ChemBase编号: 479130
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: n1(c(nnc1)SCCNC(=O)Cc1cnccc1)C
• Canonical SMILES: O=C(Cc1cccnc1)NCCSc1nncn1C
• InChI: InChI=1S/C12H15N5OS/c1-17-9-15-16-12(17)19-6-5-14-11(18)7-10-3-2-4-13-8-10/h2-4,8-9H,5-7H2,1H3,(H,14,18)
• InChIKey: POOZUXUDUOHPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(pyridin-3-yl)acetamide
• 别名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.895901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2718653
• LogD (pH = 7.4): -0.1918366
• Log P: -0.1906879
• 摩尔折射率: 76.5197 cm^3
• 极化性: 28.389278 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -0.86
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6