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

• ChemBase编号: 325522
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: n1(c(nnc1CNC(=O)CCc1ccc(cc1)C)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C21H24N4O2S/c1-15-4-6-16(7-5-15)8-13-20(26)22-14-19-23-24-21(28-3)25(19)17-9-11-18(27-2)12-10-17/h4-7,9-12H,8,13-14H2,1-3H3,(H,22,26)
• InChIKey: KFBYBTAACZOONJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.392152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7408504
• LogD (pH = 7.4): 3.7408652
• Log P: 3.740866
• 摩尔折射率: 124.5263 cm^3
• 极化性: 43.89185 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: 2.6
• LOG S: -5.84
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6