N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 390053
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: N1(C(=O)CC(NC(=O)C2=NNC(=O)CC2)C1)CC(C)(C)C
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C14H22N4O3/c1-14(2,3)8-18-7-9(6-12(18)20)15-13(21)10-4-5-11(19)17-16-10/h9H,4-8H2,1-3H3,(H,15,21)(H,17,19)
• InChIKey: BKSUXEOIAOVNHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.638689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1800207
• LogD (pH = 7.4): -0.18004248
• Log P: -0.18002027
• 摩尔折射率: 76.1243 cm^3
• 极化性: 29.490047 Å^3
• 极化表面积: 90.87 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: 2
• Log P: 1.83
• LOG S: -2.28
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 4