1-(2H-1,3-benzodioxol-5-ylmethyl)-5-[(4-methanesulfonylphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 790625
• 分子式: C18H17N3O4S
• 平均质量: 371.41028
• 单一同位素质量: 371.09397704
• SMILES: S(=O)(=O)(c1ccc(Cc2n(ncn2)Cc2cc3c(OCO3)cc2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)Cc1ncnn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O4S/c1-26(22,23)15-5-2-13(3-6-15)9-18-19-11-20-21(18)10-14-4-7-16-17(8-14)25-12-24-16/h2-8,11H,9-10,12H2,1H3
• InChIKey: GTCMWSOFVRDQGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-[(4-methanesulfonylphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-[(4-methanesulfonylphenyl)methyl]-1,2,4-triazole
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-5-[4-(methylsulfonyl)benzyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 19.70184
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8596369
• LogD (pH = 7.4): 1.8600012
• Log P: 1.8600059
• 摩尔折射率: 107.6812 cm^3
• 极化性: 37.44388 Å^3
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.15
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 5