N-benzyl-4-(6-methyl-3-oxo-2,3-dihydropyridazin-4-yl)benzene-1-sulfonamide

• ChemBase编号: 707638
• 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(c2c(=O)[nH]nc(c2)C)cc1
• Canonical SMILES: Cc1n[nH]c(=O)c(c1)c1ccc(cc1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C18H17N3O3S/c1-13-11-17(18(22)21-20-13)15-7-9-16(10-8-15)25(23,24)19-12-14-5-3-2-4-6-14/h2-11,19H,12H2,1H3,(H,21,22)
• InChIKey: CGBWJFBYRXKZJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-(6-methyl-3-oxo-2,3-dihydropyridazin-4-yl)benzene-1-sulfonamide
• IUPAC传统名: N-benzyl-4-(6-methyl-3-oxo-2H-pyridazin-4-yl)benzenesulfonamide
• 别名: N-benzyl-4-(6-methyl-3-oxo-2,3-dihydropyridazin-4-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.896142
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9253546
• LogD (pH = 7.4): 1.924144
• Log P: 1.9253701
• 摩尔折射率: 96.5567 cm^3
• 极化性: 37.27718 Å^3
• 极化表面积: 87.63 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: 2
• Log P: 1.96
• LOG S: -3.46
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 4