N-ethyl-6-oxo-N-(pentan-3-yl)-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 743623
• 分子式: C12H19N3O2
• 平均质量: 237.29816
• 单一同位素质量: 237.14772686
• SMILES: c1(C(=O)N(C(CC)CC)CC)n[nH]c(=O)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(=O)[nH]n1)C(CC)CC
• InChI: InChI=1S/C12H19N3O2/c1-4-9(5-2)15(6-3)12(17)10-7-8-11(16)14-13-10/h7-9H,4-6H2,1-3H3,(H,14,16)
• InChIKey: IVWSJUUNBIXEEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-oxo-N-(pentan-3-yl)-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-ethyl-6-oxo-N-(pentan-3-yl)-1H-pyridazine-3-carboxamide
• 别名: N-ethyl-N-(1-ethylpropyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.696377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4783171
• LogD (pH = 7.4): 1.4764026
• Log P: 1.4783418
• 摩尔折射率: 66.8119 cm^3
• 极化性: 25.024275 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.87
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5