N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-oxopentanamide

• ChemBase编号: 321035
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1c(N2CC(CNC(=O)C(=O)CCC)CC2)cnn(c1=O)C
• Canonical SMILES: CCCC(=O)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H22N4O3/c1-3-4-13(20)15(22)16-8-11-5-6-19(10-11)12-7-14(21)18(2)17-9-12/h7,9,11H,3-6,8,10H2,1-2H3,(H,16,22)
• InChIKey: WMLLCYXBBWKLRF-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}-2-oxopentanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-oxopentanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-oxopentanamide

理论计算性质

JChem

• Acid pKa: 13.198373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12426295
• LogD (pH = 7.4): 0.12426318
• Log P: 0.1242638
• 摩尔折射率: 84.0695 cm^3
• 极化性: 31.071192 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.25
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6