ethyl 2-{4-[4-(dimethylcarbamoyl)-8-methylquinolin-2-yl]-1H-pyrazol-1-yl}acetate

• ChemBase编号: 699774
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N(C)C)c2c(nc(c3cn(nc3)CC(=O)OCC)c1)c(ccc2)C
• Canonical SMILES: CCOC(=O)Cn1ncc(c1)c1cc(C(=O)N(C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H22N4O3/c1-5-27-18(25)12-24-11-14(10-21-24)17-9-16(20(26)23(3)4)15-8-6-7-13(2)19(15)22-17/h6-11H,5,12H2,1-4H3
• InChIKey: VOHLRPVNKRQNLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[4-(dimethylcarbamoyl)-8-methylquinolin-2-yl]-1H-pyrazol-1-yl}acetate
• IUPAC传统名: ethyl 2-{4-[4-(dimethylcarbamoyl)-8-methylquinolin-2-yl]pyrazol-1-yl}acetate
• 别名: ethyl (4-{4-[(dimethylamino)carbonyl]-8-methylquinolin-2-yl}-1H-pyrazol-1-yl)acetate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.82
• 极化表面积: 77.32 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3838727
• LogD (pH = 7.4): 2.3839345
• Log P: 2.3839355
• 摩尔折射率: 113.1622 cm^3
• 极化性: 41.123627 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6