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

• ChemBase编号: 390694
• 分子式: C23H25ClN4O2S
• 平均质量: 456.9882
• 单一同位素质量: 456.13867474
• SMILES: n1(c(nnc1CCNC(=O)C1(c2ccc(cc2)Cl)CCC1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CCNC(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H25ClN4O2S/c1-30-19-10-8-18(9-11-19)28-20(26-27-22(28)31-2)12-15-25-21(29)23(13-3-14-23)16-4-6-17(24)7-5-16/h4-11H,3,12-15H2,1-2H3,(H,25,29)
• InChIKey: BUKUHZOPCMTKRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.541218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7037477
• LogD (pH = 7.4): 4.7037764
• Log P: 4.7037764
• 摩尔折射率: 136.2626 cm^3
• 极化性: 48.785313 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: 3.22
• LOG S: -6.56
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6