5-(2H-1,3-benzodioxol-5-ylmethyl)-3-cyclopropyl-1-(4-methanesulfonylphenyl)-1H-1,2,4-triazole

• ChemBase编号: 696124
• 分子式: C20H19N3O4S
• 平均质量: 397.44756
• 单一同位素质量: 397.1096271
• SMILES: n1n(c(nc1C1CC1)Cc1cc2c(OCO2)cc1)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)n1nc(nc1Cc1ccc2c(c1)OCO2)C1CC1
• InChI: InChI=1S/C20H19N3O4S/c1-28(24,25)16-7-5-15(6-8-16)23-19(21-20(22-23)14-3-4-14)11-13-2-9-17-18(10-13)27-12-26-17/h2,5-10,14H,3-4,11-12H2,1H3
• InChIKey: YECFDRRGHBKGSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.744116
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1096742
• LogD (pH = 7.4): 3.1097763
• Log P: 3.1097775
• 摩尔折射率: 104.5505 cm^3
• 极化性: 41.054726 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: 2.34
• LOG S: -4.09
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 5