N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 451262
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1=C(C(=O)NCCC2CN(Cc3occc3)CCC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H24N4O3/c22-16-6-5-15(19-20-16)17(23)18-8-7-13-3-1-9-21(11-13)12-14-4-2-10-24-14/h2,4,10,13H,1,3,5-9,11-12H2,(H,18,23)(H,20,22)
• InChIKey: ZTFWRMDZARXMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-{2-[1-(2-furylmethyl)piperidin-3-yl]ethyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.643367
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.381721
• LogD (pH = 7.4): -0.6885274
• Log P: 0.6707233
• 摩尔折射率: 89.7548 cm^3
• 极化性: 34.382717 Å^3
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.55
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 6