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

• ChemBase编号: 639968
• 分子式: C22H24N4O3S
• 平均质量: 424.51596
• 单一同位素质量: 424.15691165
• SMILES: n1(c(nnc1SCc1c(C)cccc1)C(NC(=O)Cc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: O=C(NC(c1nnc(n1C)SCc1ccccc1C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N4O3S/c1-14-6-4-5-7-17(14)12-30-22-25-24-21(26(22)3)15(2)23-20(27)11-16-8-9-18-19(10-16)29-13-28-18/h4-10,15H,11-13H2,1-3H3,(H,23,27)
• InChIKey: SVPVWDWDZQHCHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.91
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 1.32

JChem

• 摩尔折射率: 118.2878 cm^3
• 极化性: 44.93208 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.608704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6086774
• LogD (pH = 7.4): 3.6087003
• Log P: 3.608703