N-(1-cycloheptylpiperidin-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 702949
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1=C(C(=O)NC2CN(C3CCCCCC3)CCC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C17H28N4O2/c22-16-10-9-15(19-20-16)17(23)18-13-6-5-11-21(12-13)14-7-3-1-2-4-8-14/h13-14H,1-12H2,(H,18,23)(H,20,22)
• InChIKey: ATKWLIGTWYJLRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.644985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6783595
• LogD (pH = 7.4): -0.32558876
• Log P: 1.6820762
• 摩尔折射率: 88.7267 cm^3
• 极化性: 34.53828 Å^3
• 极化表面积: 73.8 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: 2.66
• LOG S: -3.58
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3