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

• ChemBase编号: 588384
• 分子式: C16H23N5OS2
• 平均质量: 365.51672
• 单一同位素质量: 365.13440238
• SMILES: n1(c(nnc1CCNC(=O)CSc1ncccc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)CSc1ccccn1)C
• InChI: InChI=1S/C16H23N5OS2/c1-12(2)10-24-16-20-19-13(21(16)3)7-9-17-14(22)11-23-15-6-4-5-8-18-15/h4-6,8,12H,7,9-11H2,1-3H3,(H,17,22)
• InChIKey: RNUIMPXMHRWJGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.017057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.191125
• LogD (pH = 7.4): 2.1939933
• Log P: 2.19403
• 摩尔折射率: 102.6569 cm^3
• 极化性: 38.80275 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -5.41
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8