N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}furan-3-carboxamide

• ChemBase编号: 768804
• 分子式: C15H13FN4O2S
• 平均质量: 332.3527232
• 单一同位素质量: 332.0743249
• SMILES: n1(c(nnc1CNC(=O)c1cocc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)c1cocc1
• InChI: InChI=1S/C15H13FN4O2S/c1-23-15-19-18-13(8-17-14(21)10-6-7-22-9-10)20(15)12-4-2-11(16)3-5-12/h2-7,9H,8H2,1H3,(H,17,21)
• InChIKey: XHVBQTZNVOKTMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}furan-3-carboxamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}furan-3-carboxamide
• 别名: N-{[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 13.85172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2433138
• LogD (pH = 7.4): 2.2433288
• Log P: 2.2433293
• 摩尔折射率: 97.0993 cm^3
• 极化性: 32.304752 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -4.64
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4