ethyl 5-[(cyclopropylamino)methyl]-1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 647416
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(c(cn1)C(=O)OCC)CNC1CC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNC1CC1)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C20H22N4O3/c1-3-27-20(26)15-11-22-24(18(15)12-21-13-8-9-13)17-10-19(25)23(2)16-7-5-4-6-14(16)17/h4-7,10-11,13,21H,3,8-9,12H2,1-2H3
• InChIKey: FIQVTZPVQSVNFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(cyclopropylamino)methyl]-1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-[(cyclopropylamino)methyl]-1-(1-methyl-2-oxoquinolin-4-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-[(cyclopropylamino)methyl]-1-(1-methyl-2-oxo-1,2-dihydro-4-quinolinyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53864264
• LogD (pH = 7.4): 1.0710168
• Log P: 1.4012448
• 摩尔折射率: 114.0981 cm^3
• 极化性: 38.826748 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.81
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 5