N-({4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 439094
• 分子式: C15H21N5OS2
• 平均质量: 351.49014
• 单一同位素质量: 351.11875232
• SMILES: n1(c(nnc1CNC(=O)CSc1ncccc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CNC(=O)CSc1ccccn1)C
• InChI: InChI=1S/C15H21N5OS2/c1-11(2)9-23-15-19-18-12(20(15)3)8-17-13(21)10-22-14-6-4-5-7-16-14/h4-7,11H,8-10H2,1-3H3,(H,17,21)
• InChIKey: BIADZBPRLWKTOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-({4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-{[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.7565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9541386
• LogD (pH = 7.4): 1.9569792
• Log P: 1.9570172
• 摩尔折射率: 97.9575 cm^3
• 极化性: 36.96406 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -4.87
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7