N-[2-(azepan-1-yl)ethyl]-6-oxo-N-(propan-2-yl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 554663
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: C(=O)(C1=NNC(=O)CC1)N(CCN1CCCCCC1)C(C)C
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N(C(C)C)CCN1CCCCCC1
• InChI: InChI=1S/C16H28N4O2/c1-13(2)20(12-11-19-9-5-3-4-6-10-19)16(22)14-7-8-15(21)18-17-14/h13H,3-12H2,1-2H3,(H,18,21)
• InChIKey: NXMXJDBUXJINPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-6-oxo-N-(propan-2-yl)-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-isopropyl-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-isopropyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.64308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.903027
• LogD (pH = 7.4): -0.28110176
• Log P: 1.2646663
• 摩尔折射率: 86.7074 cm^3
• 极化性: 33.42324 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 2.86
• LOG S: -3.89
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5