4-[1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide

• ChemBase编号: 733198
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1(c(nc(n1)C)c1ccc(S(=O)(=O)N)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: Cc1nn(c(n1)c1ccc(cc1)S(=O)(=O)N)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H18N4O2S/c1-12-20-18(13-6-8-17(9-7-13)25(19,23)24)22(21-12)16-10-14-4-2-3-5-15(14)11-16/h2-9,16H,10-11H2,1H3,(H2,19,23,24)
• InChIKey: DOPQMXLMZAEDHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide
• IUPAC传统名: 4-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]benzenesulfonamide
• 别名: 4-[1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.031358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.999547
• LogD (pH = 7.4): 2.9986882
• Log P: 2.9996152
• 摩尔折射率: 118.3668 cm^3
• 极化性: 37.710052 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.1
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 3