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

• ChemBase编号: 620133
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1c(N2CC(CNC(=O)C(=O)CC(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: CC(CC(=O)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C16H24N4O3/c1-11(2)6-14(21)16(23)17-8-12-4-5-20(10-12)13-7-15(22)19(3)18-9-13/h7,9,11-12H,4-6,8,10H2,1-3H3,(H,17,23)
• InChIKey: WTYIHBMEQFNEDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-oxopentanamide
• IUPAC传统名: 4-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-oxopentanamide
• 别名: 4-methyl-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: 13.245924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41128203
• LogD (pH = 7.4): 0.41128233
• Log P: 0.4112829
• 摩尔折射率: 88.6181 cm^3
• 极化性: 32.902626 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: -0.24
• LOG S: -2.64
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6