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

• ChemBase编号: 774310
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: n1(c(nnc1CNC(=O)C(C)C)SCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(nnc1CNC(=O)C(C)C)SCc1ccccc1
• InChI: InChI=1S/C21H24N4O2S/c1-15(2)20(26)22-13-19-23-24-21(28-14-16-7-5-4-6-8-16)25(19)17-9-11-18(27-3)12-10-17/h4-12,15H,13-14H2,1-3H3,(H,22,26)
• InChIKey: BVRCWXFXYITCKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.246223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8127394
• LogD (pH = 7.4): 3.8127525
• Log P: 3.8127532
• 摩尔折射率: 124.0254 cm^3
• 极化性: 43.96961 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -5.44
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6