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

• ChemBase编号: 533413
• 分子式: C24H19ClF3N5OS
• 平均质量: 517.9537696
• 单一同位素质量: 517.09509359
• SMILES: n1(c(nnc1SCc1cc(C(F)(F)F)ccc1)C(NC(=O)c1ncccc1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(SCc2cccc(c2)C(F)(F)F)nnc1C(NC(=O)c1ccccn1)C
• InChI: InChI=1S/C24H19ClF3N5OS/c1-15(30-22(34)20-10-2-3-11-29-20)21-31-32-23(33(21)19-9-5-8-18(25)13-19)35-14-16-6-4-7-17(12-16)24(26,27)28/h2-13,15H,14H2,1H3,(H,30,34)
• InChIKey: IQBSOCNVCKVRJE-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}pyridine-2-carboxamide
• IUPAC传统名: N-{1-[4-(3-chlorophenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1,2,4-triazol-3-yl]ethyl}pyridine-2-carboxamide
• 别名: N-[1-(4-(3-chlorophenyl)-5-{[3-(trifluoromethyl)benzyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.491906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.7998834
• LogD (pH = 7.4): 5.799912
• Log P: 5.799912
• 摩尔折射率: 141.7748 cm^3
• 极化性: 49.16225 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 4.95
• LOG S: -9.34
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7