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

• ChemBase编号: 728366
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: n1(c(nnc1CNC(=O)C1CC1)SCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(nnc1CNC(=O)C1CC1)SCc1ccccc1
• InChI: InChI=1S/C21H22N4O2S/c1-27-18-11-9-17(10-12-18)25-19(13-22-20(26)16-7-8-16)23-24-21(25)28-14-15-5-3-2-4-6-15/h2-6,9-12,16H,7-8,13-14H2,1H3,(H,22,26)
• InChIKey: PEBHHROTGJHAMC-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}cyclopropanecarboxamide
• IUPAC传统名: N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}cyclopropanecarboxamide
• 别名: N-{[5-(benzylthio)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.149583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3490133
• LogD (pH = 7.4): 3.3490264
• Log P: 3.3490274
• 摩尔折射率: 122.2232 cm^3
• 极化性: 43.239487 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: 1.92
• LOG S: -5.5
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7