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

• ChemBase编号: 506030
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: n1(c(nnc1CNC(=O)C1CCC1)SCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)C2CCC2)nnc1SCc1ccccc1
• InChI: InChI=1S/C22H24N4O2S/c1-28-19-12-10-18(11-13-19)26-20(14-23-21(27)17-8-5-9-17)24-25-22(26)29-15-16-6-3-2-4-7-16/h2-4,6-7,10-13,17H,5,8-9,14-15H2,1H3,(H,23,27)
• InChIKey: JBLCWWHSLCIILM-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}cyclobutanecarboxamide
• IUPAC传统名: N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}cyclobutanecarboxamide
• 别名: N-{[5-(benzylthio)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.200285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.793582
• LogD (pH = 7.4): 3.7935953
• Log P: 3.793596
• 摩尔折射率: 126.8242 cm^3
• 极化性: 45.081882 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: 2.48
• LOG S: -5.79
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7