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

• ChemBase编号: 773562
• 分子式: C23H18ClF3N4O2S
• 平均质量: 506.9278296
• 单一同位素质量: 506.07910918
• SMILES: n1(c(nnc1SCc1cc(C(F)(F)F)ccc1)C(NC(=O)c1cocc1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(nnc1C(NC(=O)c1cocc1)C)SCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H18ClF3N4O2S/c1-14(28-21(32)16-8-9-33-12-16)20-29-30-22(31(20)19-7-3-6-18(24)11-19)34-13-15-4-2-5-17(10-15)23(25,26)27/h2-12,14H,13H2,1H3,(H,28,32)
• InChIKey: BIMKOZXYBKBESY-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}furan-3-carboxamide
• IUPAC传统名: N-{1-[4-(3-chlorophenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1,2,4-triazol-3-yl]ethyl}furan-3-carboxamide
• 别名: N-[1-(4-(3-chlorophenyl)-5-{[3-(trifluoromethyl)benzyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 13.96702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.7719674
• LogD (pH = 7.4): 5.7719793
• Log P: 5.77198
• 摩尔折射率: 136.8171 cm^3
• 极化性: 46.986088 Å^3
• 极化表面积: 72.95 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: 4.53
• LOG S: -8.74
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7