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

• ChemBase编号: 734088
• 分子式: C22H23ClN4O2S
• 平均质量: 442.96162
• 单一同位素质量: 442.12302468
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccc(cc2)Cl)CCC1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H23ClN4O2S/c1-29-18-10-8-17(9-11-18)27-19(25-26-21(27)30-2)14-24-20(28)22(12-3-13-22)15-4-6-16(23)7-5-15/h4-11H,3,12-14H2,1-2H3,(H,24,28)
• InChIKey: KJDZHLJPICUQTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.384057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.466748
• LogD (pH = 7.4): 4.4667597
• Log P: 4.466764
• 摩尔折射率: 131.5632 cm^3
• 极化性: 46.94453 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.61
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5