ethyl 5-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 860162
• 分子式: C23H25N5O3S
• 平均质量: 451.5413
• 单一同位素质量: 451.16781069
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(c(cn1)C(=O)OCC)CNC(c1nc(sc1)C)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CNC(c1csc(n1)C)C)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C23H25N5O3S/c1-5-31-23(30)17-11-25-28(21(17)12-24-14(2)18-13-32-15(3)26-18)20-10-22(29)27(4)19-9-7-6-8-16(19)20/h6-11,13-14,24H,5,12H2,1-4H3
• InChIKey: CZBIHUPDBNDDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-1-(1-methyl-2-oxoquinolin-4-yl)pyrazole-4-carboxylate
• 别名: ethyl 1-(1-methyl-2-oxo-1,2-dihydro-4-quinolinyl)-5-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5591772
• LogD (pH = 7.4): 2.0792353
• Log P: 2.092247
• 摩尔折射率: 135.1203 cm^3
• 极化性: 46.85731 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.09
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 6