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

• ChemBase编号: 819194
• 分子式: C25H21F3N4O2S
• 平均质量: 498.5200496
• 单一同位素质量: 498.13373159
• SMILES: n1(c(nnc1CNC(=O)c1c(C(F)(F)F)cccc1)SCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(nnc1SCc1ccccc1)CNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H21F3N4O2S/c1-34-19-13-11-18(12-14-19)32-22(30-31-24(32)35-16-17-7-3-2-4-8-17)15-29-23(33)20-9-5-6-10-21(20)25(26,27)28/h2-14H,15-16H2,1H3,(H,29,33)
• InChIKey: QYMAKXKACVQXGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide
• 别名: N-{[5-(benzylthio)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 13.972653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.30124
• LogD (pH = 7.4): 5.301254
• Log P: 5.3012543
• 摩尔折射率: 141.4682 cm^3
• 极化性: 48.802555 Å^3
• 极化表面积: 69.04 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -8.24
• 极化表面积: 69.04 Å^2