3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]propanamide

• ChemBase编号: 659718
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC1=NNC(=O)CC1)CCc1ccccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1ccccc1)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C19H24N4O3/c24-17(8-6-15-7-9-18(25)22-21-15)20-16-12-19(26)23(13-16)11-10-14-4-2-1-3-5-14/h1-5,16H,6-13H2,(H,20,24)(H,22,25)
• InChIKey: VQKTZOKFSBAEDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]propanamide
• IUPAC传统名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
• 别名: N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]-3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.884498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07603214
• LogD (pH = 7.4): 0.07606543
• Log P: 0.07607862
• 摩尔折射率: 96.448 cm^3
• 极化性: 37.1906 Å^3
• 极化表面积: 90.87 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: 2
• Log P: 1.81
• LOG S: -3.33
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 7