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

• ChemBase编号: 817432
• 分子式: C19H17F3N4OS
• 平均质量: 406.4246896
• 单一同位素质量: 406.10751684
• SMILES: n1(c(nnc1CNC(=O)c1c(C(F)(F)F)cccc1)SC)Cc1ccccc1
• Canonical SMILES: CSc1nnc(n1Cc1ccccc1)CNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H17F3N4OS/c1-28-18-25-24-16(26(18)12-13-7-3-2-4-8-13)11-23-17(27)14-9-5-6-10-15(14)19(20,21)22/h2-10H,11-12H2,1H3,(H,23,27)
• InChIKey: IDDGXCNKIVTLLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.989921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.904717
• LogD (pH = 7.4): 3.9047444
• Log P: 3.9047449
• 摩尔折射率: 104.8589 cm^3
• 极化性: 37.866634 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -5.61
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5