N-benzyl{[2-methyl-5-(6-oxo-1,6-dihydropyridazin-3-yl)phenyl]amino}sulfonamide

• ChemBase编号: 403317
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: S(=O)(=O)(Nc1cc(c2n[nH]c(=O)cc2)ccc1C)NCc1ccccc1
• Canonical SMILES: Cc1ccc(cc1NS(=O)(=O)NCc1ccccc1)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C18H18N4O3S/c1-13-7-8-15(16-9-10-18(23)21-20-16)11-17(13)22-26(24,25)19-12-14-5-3-2-4-6-14/h2-11,19,22H,12H2,1H3,(H,21,23)
• InChIKey: YRJGQXGOQHSEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl{[2-methyl-5-(6-oxo-1,6-dihydropyridazin-3-yl)phenyl]amino}sulfonamide
• IUPAC传统名: N-benzyl{[2-methyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]amino}sulfonamide
• 别名: N-benzyl-N'-[2-methyl-5-(6-oxo-1,6-dihydropyridazin-3-yl)phenyl]sulfamide

理论计算性质

JChem

• Acid pKa: 9.963034
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7385298
• LogD (pH = 7.4): 1.7380242
• Log P: 1.7385379
• 摩尔折射率: 100.7118 cm^3
• 极化性: 38.683926 Å^3
• 极化表面积: 99.66 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: 3
• Log P: 1.97
• LOG S: -3.58
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 4