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

• ChemBase编号: 618370
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1c(N2CC(CNC(=O)CCC(=O)c3ccccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCC(=O)c1ccccc1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H24N4O3/c1-23-20(27)11-17(13-22-23)24-10-9-15(14-24)12-21-19(26)8-7-18(25)16-5-3-2-4-6-16/h2-6,11,13,15H,7-10,12,14H2,1H3,(H,21,26)
• InChIKey: PMSLJTCOFYZDCB-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}-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-oxo-4-phenylbutanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.914356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26904
• LogD (pH = 7.4): 0.2690414
• Log P: 0.26904142
• 摩尔折射率: 104.206 cm^3
• 极化性: 38.762115 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.28
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7