6-oxo-N-[3-(pyridin-3-yl)propyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 741381
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: N1=C(C(=O)NCCCc2cnccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCCCc1cccnc1
• InChI: InChI=1S/C13H16N4O2/c18-12-6-5-11(16-17-12)13(19)15-8-2-4-10-3-1-7-14-9-10/h1,3,7,9H,2,4-6,8H2,(H,15,19)(H,17,18)
• InChIKey: LUVQKWLLQKLLMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[3-(pyridin-3-yl)propyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[3-(pyridin-3-yl)propyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: 6-oxo-N-(3-pyridin-3-ylpropyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.642804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10160257
• LogD (pH = 7.4): 0.19270545
• Log P: 0.19405857
• 摩尔折射率: 69.6929 cm^3
• 极化性: 26.607363 Å^3
• 极化表面积: 83.45 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: 2
• Log P: -1.14
• LOG S: -0.14
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 5