N-{1-[4-(3-chlorophenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}cyclobutanecarboxamide

• ChemBase编号: 758035
• 分子式: C23H22ClF3N4OS
• 平均质量: 494.9601896
• 单一同位素质量: 494.11549468
• SMILES: n1(c(nnc1SCc1cc(C(F)(F)F)ccc1)C(NC(=O)C1CCC1)C)c1cc(Cl)ccc1
• Canonical SMILES: O=C(C1CCC1)NC(c1nnc(n1c1cccc(c1)Cl)SCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H22ClF3N4OS/c1-14(28-21(32)16-6-3-7-16)20-29-30-22(31(20)19-10-4-9-18(24)12-19)33-13-15-5-2-8-17(11-15)23(25,26)27/h2,4-5,8-12,14,16H,3,6-7,13H2,1H3,(H,28,32)
• InChIKey: YTLSRQHUUHYFDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-chlorophenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}cyclobutanecarboxamide
• IUPAC传统名: N-{1-[4-(3-chlorophenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1,2,4-triazol-3-yl]ethyl}cyclobutanecarboxamide
• 别名: N-[1-(4-(3-chlorophenyl)-5-{[3-(trifluoromethyl)benzyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.2130995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.0019126
• LogD (pH = 7.4): 6.001919
• Log P: 6.0019245
• 摩尔折射率: 135.6334 cm^3
• 极化性: 47.30925 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.39
• LOG S: -8.75
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7