5-(4-{[(benzylsulfamoyl)amino]methyl}piperidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 750094
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: S(=O)(=O)(NCc1ccccc1)NCC1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Cn1ncc(cc1=O)N1CCC(CC1)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C18H25N5O3S/c1-22-18(24)11-17(14-19-22)23-9-7-16(8-10-23)13-21-27(25,26)20-12-15-5-3-2-4-6-15/h2-6,11,14,16,20-21H,7-10,12-13H2,1H3
• InChIKey: QBXXKQUZYOKGGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[(benzylsulfamoyl)amino]methyl}piperidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{[(benzylsulfamoyl)amino]methyl}piperidin-1-yl)-2-methylpyridazin-3-one
• 别名: N-benzyl-N'-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}sulfamide

理论计算性质

JChem

• Acid pKa: 10.769807
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.08008251
• LogD (pH = 7.4): 0.07992098
• Log P: 0.08008515
• 摩尔折射率: 106.0804 cm^3
• 极化性: 40.664356 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.52
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5