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

• ChemBase编号: 368179
• 分子式: C22H23ClN4OS
• 平均质量: 426.96222
• 单一同位素质量: 426.12811006
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccc(cc2)Cl)CCC1)SC)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H23ClN4OS/c1-15-6-3-4-7-18(15)27-19(25-26-21(27)29-2)14-24-20(28)22(12-5-13-22)16-8-10-17(23)11-9-16/h3-4,6-11H,5,12-14H2,1-2H3,(H,24,28)
• InChIKey: NFQZMBASTWIYMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.563372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.137841
• LogD (pH = 7.4): 5.1378536
• Log P: 5.1378565
• 摩尔折射率: 130.1412 cm^3
• 极化性: 46.188168 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -6.21
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5