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

• ChemBase编号: 600800
• 分子式: C16H19F3N4OS
• 平均质量: 372.4084696
• 单一同位素质量: 372.12316691
• SMILES: n1(c(nnc1CNC(=O)c1c(C(F)(F)F)cccc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CNC(=O)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C16H19F3N4OS/c1-10(2)9-25-15-22-21-13(23(15)3)8-20-14(24)11-6-4-5-7-12(11)16(17,18)19/h4-7,10H,8-9H2,1-3H3,(H,20,24)
• InChIKey: LAUDZZCJKMKEHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9926605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3207662
• LogD (pH = 7.4): 3.3207965
• Log P: 3.320797
• 摩尔折射率: 94.0397 cm^3
• 极化性: 33.8713 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: 1.48
• LOG S: -6.24
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5