N-benzyl-4-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)benzene-1-sulfonamide

• ChemBase编号: 594114
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: S(=O)(=O)(NCc1ccccc1)c1ccc(c2nn(c(=O)cc2)C)cc1
• Canonical SMILES: Cn1nc(ccc1=O)c1ccc(cc1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C18H17N3O3S/c1-21-18(22)12-11-17(20-21)15-7-9-16(10-8-15)25(23,24)19-13-14-5-3-2-4-6-14/h2-12,19H,13H2,1H3
• InChIKey: XYMJMDBSHAAYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)benzene-1-sulfonamide
• IUPAC传统名: N-benzyl-4-(1-methyl-6-oxopyridazin-3-yl)benzenesulfonamide
• 别名: N-benzyl-4-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.011538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1377268
• LogD (pH = 7.4): 2.1367986
• Log P: 2.1377387
• 摩尔折射率: 97.2673 cm^3
• 极化性: 37.200268 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.27
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 4