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

• ChemBase编号: 685596
• 分子式: C17H21F3N4OS
• 平均质量: 386.4350496
• 单一同位素质量: 386.13881697
• SMILES: n1(c(nnc1CCNC(=O)c1c(C(F)(F)F)cccc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C17H21F3N4OS/c1-11(2)10-26-16-23-22-14(24(16)3)8-9-21-15(25)12-6-4-5-7-13(12)17(18,19)20/h4-7,11H,8-10H2,1-3H3,(H,21,25)
• InChIKey: XFFSVTHAXBEVOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5577524
• LogD (pH = 7.4): 3.5578089
• Log P: 3.5578096
• 摩尔折射率: 98.7391 cm^3
• 极化性: 35.68907 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -6.75
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6