1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(methanesulfonylmethyl)-3-(propan-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 679223
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: c1(n(nc(n1)C(C)C)c1cc2c(OCCO2)cc1)CS(=O)(=O)C
• Canonical SMILES: CC(c1nn(c(n1)CS(=O)(=O)C)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C15H19N3O4S/c1-10(2)15-16-14(9-23(3,19)20)18(17-15)11-4-5-12-13(8-11)22-7-6-21-12/h4-5,8,10H,6-7,9H2,1-3H3
• InChIKey: QOJJBTWVGRSKSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(methanesulfonylmethyl)-3-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isopropyl-5-(methanesulfonylmethyl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isopropyl-5-[(methylsulfonyl)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 16.888685
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5539397
• LogD (pH = 7.4): 1.5539494
• Log P: 1.5539495
• 摩尔折射率: 86.5426 cm^3
• 极化性: 34.17254 Å^3
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.51
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 4