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

• ChemBase编号: 533716
• 分子式: C24H20F3N5OS
• 平均质量: 483.5087096
• 单一同位素质量: 483.13406595
• SMILES: n1(c(nnc1CNC(=O)c1c(C(F)(F)F)cccc1)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C24H20F3N5OS/c25-24(26,27)20-9-5-4-8-19(20)22(33)29-14-21-30-31-23(34-16-18-10-12-28-13-11-18)32(21)15-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,29,33)
• InChIKey: YZAXNWOVKDDPAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1958613
• LogD (pH = 7.4): 4.306108
• Log P: 4.3077674
• 摩尔折射率: 127.3638 cm^3
• 极化性: 46.508453 Å^3
• 极化表面积: 72.7 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: 1.66
• LOG S: -6.73
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8