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

• ChemBase编号: 347575
• 分子式: C18H19N5O2S2
• 平均质量: 401.50576
• 单一同位素质量: 401.09801687
• SMILES: n1(c(nnc1CNC(=O)CSc1ncccc1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)CSc1ccccn1
• InChI: InChI=1S/C18H19N5O2S2/c1-25-14-8-6-13(7-9-14)23-15(21-22-18(23)26-2)11-20-16(24)12-27-17-5-3-4-10-19-17/h3-10H,11-12H2,1-2H3,(H,20,24)
• InChIKey: FMWCVPDHOINGPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.616149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.313916
• LogD (pH = 7.4): 2.3167408
• Log P: 2.3167791
• 摩尔折射率: 120.7242 cm^3
• 极化性: 42.45372 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -4.99
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6