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

• ChemBase编号: 538104
• 分子式: C22H22ClFN4OS
• 平均质量: 444.9526832
• 单一同位素质量: 444.11868824
• SMILES: n1(c(nnc1CCNC(=O)C1(c2ccc(cc2)Cl)CCC1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H22ClFN4OS/c1-30-21-27-26-19(28(21)18-9-7-17(24)8-10-18)11-14-25-20(29)22(12-2-13-22)15-3-5-16(23)6-4-15/h3-10H,2,11-14H2,1H3,(H,25,29)
• InChIKey: ZYWXQAUJYVWDQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.145723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0041213
• LogD (pH = 7.4): 5.0041494
• Log P: 5.00415
• 摩尔折射率: 130.0158 cm^3
• 极化性: 45.937443 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -7.07
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6