2-methyl-6-[4-(pyrrolidine-1-sulfonyl)phenyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 676925
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(c2nn(c(=O)cc2)C)cc1
• Canonical SMILES: Cn1nc(ccc1=O)c1ccc(cc1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H17N3O3S/c1-17-15(19)9-8-14(16-17)12-4-6-13(7-5-12)22(20,21)18-10-2-3-11-18/h4-9H,2-3,10-11H2,1H3
• InChIKey: HIGKQDSKXWXDBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[4-(pyrrolidine-1-sulfonyl)phenyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[4-(pyrrolidine-1-sulfonyl)phenyl]pyridazin-3-one
• 别名: 2-methyl-6-[4-(pyrrolidin-1-ylsulfonyl)phenyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.042739
• LogD (pH = 7.4): 1.042739
• Log P: 1.042739
• 摩尔折射率: 85.0924 cm^3
• 极化性: 32.43287 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.19
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 2