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

• ChemBase编号: 465625
• 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)CN(Cc1nc(sc1)C)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CN(Cc1csc(n1)C)C)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C23H25N5O3S/c1-5-31-23(30)18-11-24-28(21(18)13-26(3)12-16-14-32-15(2)25-16)20-10-22(29)27(4)19-9-7-6-8-17(19)20/h6-11,14H,5,12-13H2,1-4H3
• InChIKey: PQQPFHIGPOJIDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)pyrazole-4-carboxylate
• 别名: ethyl 5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8190372
• LogD (pH = 7.4): 1.905312
• Log P: 1.9065306
• 摩尔折射率: 135.9211 cm^3
• 极化性: 46.857494 Å^3
• 极化表面积: 80.56 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: 0
• Log P: 2.48
• LOG S: -3.62
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 6