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

• ChemBase编号: 601334
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1=C(C(=O)N2CC(CNC(=O)c3occc3)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C17H22N4O4/c1-20-15(22)7-6-13(19-20)17(24)21-8-2-4-12(11-21)10-18-16(23)14-5-3-9-25-14/h3,5,9,12H,2,4,6-8,10-11H2,1H3,(H,18,23)
• InChIKey: DFKVCPJNSKCKOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• 别名: N-({1-[(1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-3-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.0257635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15201706
• LogD (pH = 7.4): -0.152017
• Log P: -0.1520169
• 摩尔折射率: 90.2808 cm^3
• 极化性: 33.93299 Å^3
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -3.32
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 4