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

• ChemBase编号: 711283
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: n1(c(nnc1CNC(=O)CCc1c(OC)cccc1)SC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)CCc2ccccc2OC)nnc1SC
• InChI: InChI=1S/C21H24N4O3S/c1-27-17-11-9-16(10-12-17)25-19(23-24-21(25)29-3)14-22-20(26)13-8-15-6-4-5-7-18(15)28-2/h4-7,9-12H,8,13-14H2,1-3H3,(H,22,26)
• InChIKey: RLVLKGOYOXFNJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.19869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.069758
• LogD (pH = 7.4): 3.0697725
• Log P: 3.0697732
• 摩尔折射率: 125.9483 cm^3
• 极化性: 44.64437 Å^3
• 极化表面积: 78.27 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: 2.02
• LOG S: -5.28
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6