3-{4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 663689
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: S1(=O)(=O)CC(n2ncc(cc2=O)N(CCc2ccccc2)C)C=C1
• Canonical SMILES: CN(c1cnn(c(=O)c1)C1C=CS(=O)(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C17H19N3O3S/c1-19(9-7-14-5-3-2-4-6-14)16-11-17(21)20(18-12-16)15-8-10-24(22,23)13-15/h2-6,8,10-12,15H,7,9,13H2,1H3
• InChIKey: CRWMLBNKXPKHQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{4-[methyl(2-phenylethyl)amino]-6-oxopyridazin-1-yl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-5-[methyl(2-phenylethyl)amino]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.09081
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7117089
• LogD (pH = 7.4): 0.7117091
• Log P: 0.71170914
• 摩尔折射率: 94.3805 cm^3
• 极化性: 35.833275 Å^3
• 极化表面积: 70.05 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: 0
• Log P: -0.17
• LOG S: -2.88
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 5