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

• ChemBase编号: 550461
• 分子式: C19H16F2N4OS
• 平均质量: 386.4183464
• 单一同位素质量: 386.10128859
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1cc(F)ccc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C19H16F2N4OS/c1-27-19-24-23-17(25(19)16-8-6-14(20)7-9-16)12-22-18(26)10-5-13-3-2-4-15(21)11-13/h2-11H,12H2,1H3,(H,22,26)/b10-5+
• InChIKey: IQZIFXYISIYZHY-BJMVGYQFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.897099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7510273
• LogD (pH = 7.4): 3.7510428
• Log P: 3.751043
• 摩尔折射率: 114.548 cm^3
• 极化性: 38.78166 Å^3
• 极化表面积: 59.81 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: 2.91
• LOG S: -6.81
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5