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

• ChemBase编号: 848797
• 分子式: C23H23F3N4O2S
• 平均质量: 476.5145296
• 单一同位素质量: 476.14938166
• SMILES: n1(c(nnc1CNC(=O)C1CCC1)SCc1cc(C(F)(F)F)ccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1CNC(=O)C1CCC1)SCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H23F3N4O2S/c1-32-19-10-4-9-18(12-19)30-20(13-27-21(31)16-6-3-7-16)28-29-22(30)33-14-15-5-2-8-17(11-15)23(24,25)26/h2,4-5,8-12,16H,3,6-7,13-14H2,1H3,(H,27,31)
• InChIKey: ODJCVCAQSUSFKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.046474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6714306
• LogD (pH = 7.4): 4.6714435
• Log P: 4.6714444
• 摩尔折射率: 132.7979 cm^3
• 极化性: 46.10244 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -7.22
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7