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

• ChemBase编号: 669587
• 分子式: C21H21F3N4OS
• 平均质量: 434.4778496
• 单一同位素质量: 434.13881697
• SMILES: n1(c(nnc1SCc1c(C)cccc1)C(NC(=O)c1c(C(F)(F)F)cccc1)C)C
• Canonical SMILES: CC(c1nnc(n1C)SCc1ccccc1C)NC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H21F3N4OS/c1-13-8-4-5-9-15(13)12-30-20-27-26-18(28(20)3)14(2)25-19(29)16-10-6-7-11-17(16)21(22,23)24/h4-11,14H,12H2,1-3H3,(H,25,29)
• InChIKey: WWRVPMKWDPDAND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0981045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.883127
• LogD (pH = 7.4): 4.883152
• Log P: 4.8831525
• 摩尔折射率: 114.4432 cm^3
• 极化性: 41.441364 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: 2.35
• LOG S: -7.7
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6