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

• ChemBase编号: 549299
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1c(N2CC(CNC(=O)CCCCC)CC2)cnn(c1=O)C
• Canonical SMILES: CCCCCC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H26N4O2/c1-3-4-5-6-15(21)17-10-13-7-8-20(12-13)14-9-16(22)19(2)18-11-14/h9,11,13H,3-8,10,12H2,1-2H3,(H,17,21)
• InChIKey: ZLNVHEXGDXRPSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.93515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7241799
• LogD (pH = 7.4): 0.7241815
• Log P: 0.7241815
• 摩尔折射率: 87.9255 cm^3
• 极化性: 32.795654 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: 0.54
• LOG S: -1.9
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7