4-(4-methanesulfonylphenyl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 715588
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: c1(c(N2CCCC2)cn[nH]c1=O)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: O=c1[nH]ncc(c1c1ccc(cc1)S(=O)(=O)C)N1CCCC1
• InChI: InChI=1S/C15H17N3O3S/c1-22(20,21)12-6-4-11(5-7-12)14-13(10-16-17-15(14)19)18-8-2-3-9-18/h4-7,10H,2-3,8-9H2,1H3,(H,17,19)
• InChIKey: VPVGKLLTEZMBCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methanesulfonylphenyl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 4-(4-methanesulfonylphenyl)-5-(pyrrolidin-1-yl)-2H-pyridazin-3-one
• 别名: 4-[4-(methylsulfonyl)phenyl]-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.245607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29283684
• LogD (pH = 7.4): 0.29229555
• Log P: 0.29284415
• 摩尔折射率: 85.6518 cm^3
• 极化性: 32.508224 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: -0.23
• LOG S: -2.64
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 3