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

• ChemBase编号: 381451
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(CC(=O)N(Cc2cn(nc2)C)C2CCCCC2)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cnn(c1)C)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C22H28N4O2/c1-24-14-17(13-23-24)15-25(19-8-3-2-4-9-19)22(28)16-26-20-10-6-5-7-18(20)11-12-21(26)27/h5-7,10,13-14,19H,2-4,8-9,11-12,15-16H2,1H3
• InChIKey: DYVVHUIXPFSDBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.203363
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.450601
• LogD (pH = 7.4): 2.4506805
• Log P: 2.4506814
• 摩尔折射率: 119.5322 cm^3
• 极化性: 41.532593 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.38
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5