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

• ChemBase编号: 354310
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1c(N2CC(CNC(=O)Cc3c(OC)cccc3)CC2)cnn(c1=O)C
• Canonical SMILES: COc1ccccc1CC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H24N4O3/c1-22-19(25)10-16(12-21-22)23-8-7-14(13-23)11-20-18(24)9-15-5-3-4-6-17(15)26-2/h3-6,10,12,14H,7-9,11,13H2,1-2H3,(H,20,24)
• InChIKey: HLOGRGKKPQSIRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methoxyphenyl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(2-methoxyphenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.524822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36660683
• LogD (pH = 7.4): 0.36660814
• Log P: 0.36660817
• 摩尔折射率: 100.6807 cm^3
• 极化性: 37.542072 Å^3
• 极化表面积: 74.24 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: -0.08
• LOG S: -3.04
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6