N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase编号: 644347
• 分子式: C12H15N5OS2
• 平均质量: 309.4104
• 单一同位素质量: 309.07180213
• SMILES: n1(c(nnc1)SCCNC(=O)c1c(nccc1)SC)C
• Canonical SMILES: CSc1ncccc1C(=O)NCCSc1nncn1C
• InChI: InChI=1S/C12H15N5OS2/c1-17-8-15-16-12(17)20-7-6-13-10(18)9-4-3-5-14-11(9)19-2/h3-5,8H,6-7H2,1-2H3,(H,13,18)
• InChIKey: VKYQVXMASCOEMX-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-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: 2-(methylthio)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.429394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0514028
• LogD (pH = 7.4): 1.0518157
• Log P: 1.0518214
• 摩尔折射率: 85.5407 cm^3
• 极化性: 31.251276 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: 1.7
• LOG S: -2.91
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6