N-tert-butyl-2-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)benzene-1-sulfonamide

• ChemBase编号: 506195
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: S(=O)(=O)(c1c(c2nn(c(=O)cc2)C)cccc1)NC(C)(C)C
• Canonical SMILES: O=c1ccc(nn1C)c1ccccc1S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C15H19N3O3S/c1-15(2,3)17-22(20,21)13-8-6-5-7-11(13)12-9-10-14(19)18(4)16-12/h5-10,17H,1-4H3
• InChIKey: FBXSKLMEJNADEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)benzene-1-sulfonamide
• IUPAC传统名: N-tert-butyl-2-(1-methyl-6-oxopyridazin-3-yl)benzenesulfonamide
• 别名: N-(tert-butyl)-2-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.716375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4672017
• LogD (pH = 7.4): 1.465373
• Log P: 1.4672251
• 摩尔折射率: 86.4603 cm^3
• 极化性: 33.15411 Å^3
• 极化表面积: 78.84 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: 0.73
• LOG S: -2.17
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 3