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

• ChemBase编号: 862500
• 分子式: C20H22ClN5O3
• 平均质量: 415.87338
• 单一同位素质量: 415.14111727
• SMILES: n1(c(c(cn1)C(=O)OCC)CNCCNC(=O)C)c1c2c(cc(cc2)Cl)ncc1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCCNC(=O)C)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C20H22ClN5O3/c1-3-29-20(28)16-11-25-26(19(16)12-22-8-9-23-13(2)27)18-6-7-24-17-10-14(21)4-5-15(17)18/h4-7,10-11,22H,3,8-9,12H2,1-2H3,(H,23,27)
• InChIKey: JQGCQZMTSITOGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32247356
• LogD (pH = 7.4): 1.4846421
• Log P: 1.6812613
• 摩尔折射率: 110.4388 cm^3
• 极化性: 44.09671 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.126206

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.88
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7