N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)acetamide

• ChemBase编号: 347007
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(CC(=O)N(CCCc2cn(nc2)C)C)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C19H24N4O2/c1-21(11-5-6-15-12-20-22(2)13-15)19(25)14-23-17-8-4-3-7-16(17)9-10-18(23)24/h3-4,7-8,12-13H,5-6,9-11,14H2,1-2H3
• InChIKey: ANNKIEAEJUQOHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-2-(2-oxo-3,4-dihydroquinolin-1-yl)acetamide
• 别名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.318481
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3845369
• LogD (pH = 7.4): 1.3846395
• Log P: 1.3846408
• 摩尔折射率: 107.874 cm^3
• 极化性: 36.740917 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: 1.51
• LOG S: -2.97
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6