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

• ChemBase编号: 515901
• 分子式: C21H21FN4O3S
• 平均质量: 428.4798432
• 单一同位素质量: 428.13183977
• SMILES: n1(c(nnc1CNC(=O)CCC(=O)c1ccc(cc1)F)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN4O3S/c1-29-17-9-7-16(8-10-17)26-19(24-25-21(26)30-2)13-23-20(28)12-11-18(27)14-3-5-15(22)6-4-14/h3-10H,11-13H2,1-2H3,(H,23,28)
• InChIKey: JDTULYVXZFLLQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.490857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6703243
• LogD (pH = 7.4): 2.6703365
• Log P: 2.6703398
• 摩尔折射率: 125.089 cm^3
• 极化性: 43.70667 Å^3
• 极化表面积: 86.11 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: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -5.28
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 7