N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide

• ChemBase编号: 711085
• 分子式: C23H17F4N5OS
• 平均质量: 487.4725928
• 单一同位素质量: 487.10899407
• SMILES: n1(c(nnc1CNC(=O)c1c(C(F)(F)F)cccc1)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)c2ccccc2C(F)(F)F)nnc1SCc1ccncc1
• InChI: InChI=1S/C23H17F4N5OS/c24-16-5-7-17(8-6-16)32-20(30-31-22(32)34-14-15-9-11-28-12-10-15)13-29-21(33)18-3-1-2-4-19(18)23(25,26)27/h1-12H,13-14H2,(H,29,33)
• InChIKey: WVDKDRHZXASNHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide
• 别名: N-({4-(4-fluorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.972652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2720604
• LogD (pH = 7.4): 4.3822956
• Log P: 4.383955
• 摩尔折射率: 133.0645 cm^3
• 极化性: 45.155987 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -8.03
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7