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

• ChemBase编号: 376438
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(c(cn1)C(=O)OCC)CNCCn1nc(cc1C)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCCn1nc(cc1C)C)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C24H28N6O3/c1-5-33-24(32)19-14-26-30(21-13-23(31)28(4)20-9-7-6-8-18(20)21)22(19)15-25-10-11-29-17(3)12-16(2)27-29/h6-9,12-14,25H,5,10-11,15H2,1-4H3
• InChIKey: IPSFFIZHTJOIGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-({[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}methyl)-1-(1-methyl-2-oxoquinolin-4-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]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): -0.17161717
• LogD (pH = 7.4): 1.2959182
• Log P: 1.4961926
• 摩尔折射率: 149.6205 cm^3
• 极化性: 47.564312 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.62
• LOG S: -5.77
• 极化表面积: 95.97 Å^2
• 可自由旋转的化学键: 7