5-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}hexanamide

• ChemBase编号: 488858
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1c(N2CC(CNC(=O)CCCC(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: CC(CCCC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C17H28N4O2/c1-13(2)5-4-6-16(22)18-10-14-7-8-21(12-14)15-9-17(23)20(3)19-11-15/h9,11,13-14H,4-8,10,12H2,1-3H3,(H,18,22)
• InChIKey: PQMJNZYCGMTGDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}hexanamide
• IUPAC传统名: 5-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}hexanamide
• 别名: 5-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}hexanamide

理论计算性质

JChem

• Acid pKa: 15.974144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.011199
• LogD (pH = 7.4): 1.0112005
• Log P: 1.0112005
• 摩尔折射率: 92.4741 cm^3
• 极化性: 34.632793 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7