N-[2-(azepane-1-carbonyl)phenyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 324150
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(=O)(c1c(NC(=O)C2=NNC(=O)CC2)cccc1)N1CCCCCC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1
• InChI: InChI=1S/C18H22N4O3/c23-16-10-9-15(20-21-16)17(24)19-14-8-4-3-7-13(14)18(25)22-11-5-1-2-6-12-22/h3-4,7-8H,1-2,5-6,9-12H2,(H,19,24)(H,21,23)
• InChIKey: KRNIGOZPZMMDOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepane-1-carbonyl)phenyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[2-(azepane-1-carbonyl)phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[2-(azepan-1-ylcarbonyl)phenyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.330713
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.214523
• LogD (pH = 7.4): 2.2144768
• Log P: 2.2145238
• 摩尔折射率: 95.0544 cm^3
• 极化性: 35.13322 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.88
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 3