N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)-N-(2-methylpropyl)acetamide

• ChemBase编号: 613835
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)Cn1c(C)cc(=O)c2c1cccc2)Cc1cnn(c1)C)C
• InChI: InChI=1S/C21H26N4O2/c1-15(2)11-24(13-17-10-22-23(4)12-17)21(27)14-25-16(3)9-20(26)18-7-5-6-8-19(18)25/h5-10,12,15H,11,13-14H2,1-4H3
• InChIKey: JXFICRREQUHUNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-(2-methyl-4-oxoquinolin-1-yl)-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: N-isobutyl-2-(2-methyl-4-oxoquinolin-1(4H)-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.972479
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5028827
• LogD (pH = 7.4): 2.5029633
• Log P: 2.5029643
• 摩尔折射率: 120.033 cm^3
• 极化性: 40.16986 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.78
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 6