ethyl 1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-5-{[({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)amino]methyl}-1H-pyrazole-4-carboxylate

• ChemBase编号: 708858
• 分子式: C24H24N6O3S
• 平均质量: 476.55076
• 单一同位素质量: 476.16305966
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(c(cn1)C(=O)OCC)CNCc1nc2n(c1)c(cs2)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCc1cn2c(n1)scc2C)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C24H24N6O3S/c1-4-33-23(32)18-11-26-30(20-9-22(31)28(3)19-8-6-5-7-17(19)20)21(18)12-25-10-16-13-29-15(2)14-34-24(29)27-16/h5-9,11,13-14,25H,4,10,12H2,1-3H3
• InChIKey: SINAMJLACKEQRN-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-{[({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)amino]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-{[({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)amino]methyl}pyrazole-4-carboxylate
• 别名: ethyl 5-({[(3-methylimidazo[2,1-b][1,3]thiazol-6-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: 1
• LogD (pH = 5.5): 1.0909725
• LogD (pH = 7.4): 1.741501
• Log P: 1.7611915
• 摩尔折射率: 153.5814 cm^3
• 极化性: 48.894543 Å^3
• 极化表面积: 93.76 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: 8
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.82
• 极化表面积: 95.45 Å^2
• 可自由旋转的化学键: 6