ethyl 4-[8-methyl-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-4-yl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 486876
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(n[nH]c1)C(=O)OCC)C1c2c(c(c(N3CCCC3)cc2)C)NC(=O)C1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1C1CC(=O)Nc2c1ccc(c2C)N1CCCC1
• InChI: InChI=1S/C20H24N4O3/c1-3-27-20(26)19-15(11-21-23-19)14-10-17(25)22-18-12(2)16(7-6-13(14)18)24-8-4-5-9-24/h6-7,11,14H,3-5,8-10H2,1-2H3,(H,21,23)(H,22,25)
• InChIKey: DETGZHVNSJHVAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[8-methyl-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-4-yl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-[8-methyl-2-oxo-7-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinolin-4-yl]-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-(8-methyl-2-oxo-7-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinolin-4-yl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.031251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7683945
• LogD (pH = 7.4): 2.8133984
• Log P: 2.815024
• 摩尔折射率: 105.9296 cm^3
• 极化性: 38.55798 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.39
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5