ethyl 5-{[bis(2-hydroxyethyl)amino]methyl}-1-(7-chloroquinolin-4-yl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 743203
• 分子式: C20H23ClN4O4
• 平均质量: 418.87402
• 单一同位素质量: 418.14078292
• SMILES: c1(n(ncc1C(=O)OCC)c1c2c(cc(cc2)Cl)ncc1)CN(CCO)CCO
• Canonical SMILES: OCCN(Cc1c(cnn1c1ccnc2c1ccc(c2)Cl)C(=O)OCC)CCO
• InChI: InChI=1S/C20H23ClN4O4/c1-2-29-20(28)16-12-23-25(19(16)13-24(7-9-26)8-10-27)18-5-6-22-17-11-14(21)3-4-15(17)18/h3-6,11-12,26-27H,2,7-10,13H2,1H3
• InChIKey: MQKBQQBTBSOLMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[bis(2-hydroxyethyl)amino]methyl}-1-(7-chloroquinolin-4-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[bis(2-hydroxyethyl)amino]methyl}-1-(7-chloroquinolin-4-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[bis(2-hydroxyethyl)amino]methyl}-1-(7-chloro-4-quinolinyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.291361
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.38363534
• LogD (pH = 7.4): 1.6121243
• Log P: 1.6622424
• 摩尔折射率: 110.9245 cm^3
• 极化性: 44.13186 Å^3
• 极化表面积: 100.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.97
• LOG S: -2.8
• 极化表面积: 100.71 Å^2
• 可自由旋转的化学键: 8