N-(1-cycloheptylpiperidin-3-yl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 596136
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(n[nH]c(=O)cc1)C(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)[nH]n1)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C17H26N4O2/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/h9-10,13-14H,1-8,11-12H2,(H,18,23)(H,20,22)
• InChIKey: NPQHQRXPGKMVLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.892188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5587131
• LogD (pH = 7.4): -0.2221837
• Log P: 1.3198422
• 摩尔折射率: 89.7967 cm^3
• 极化性: 34.29388 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: 1.75
• LOG S: -3.65
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3