6-oxo-N-[2-(pyridin-3-yloxy)propyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 781698
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: N1=C(C(=O)NCC(Oc2cnccc2)C)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C13H16N4O3/c1-9(20-10-3-2-6-14-8-10)7-15-13(19)11-4-5-12(18)17-16-11/h2-3,6,8-9H,4-5,7H2,1H3,(H,15,19)(H,17,18)
• InChIKey: MZOCHSDZNJKEEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[2-(pyridin-3-yloxy)propyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[2-(pyridin-3-yloxy)propyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: 6-oxo-N-[2-(pyridin-3-yloxy)propyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.636845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2708418
• LogD (pH = 7.4): -0.2039833
• Log P: -0.20301978
• 摩尔折射率: 70.6953 cm^3
• 极化性: 27.324331 Å^3
• 极化表面积: 92.68 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: 5
• 质子供体: 2
• Log P: -1.07
• LOG S: -1.61
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 5