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

• ChemBase编号: 693473
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: n1(c(c(cn1)C(=O)OCC)CN(C(c1c([nH]nc1C)C)C)C)c1cc(=O)n(c2c1cccc2)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CN(C(c1c(C)n[nH]c1C)C)C)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C25H30N6O3/c1-7-34-25(33)19-13-26-31(21-12-23(32)30(6)20-11-9-8-10-18(20)21)22(19)14-29(5)17(4)24-15(2)27-28-16(24)3/h8-13,17H,7,14H2,1-6H3,(H,27,28)
• InChIKey: IPBDUOZVCHMMNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.01644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.284604
• LogD (pH = 7.4): 2.065995
• Log P: 2.0948918
• 摩尔折射率: 144.6416 cm^3
• 极化性: 49.47829 Å^3
• 极化表面积: 96.35 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: 2.49
• LOG S: -4.02
• 极化表面积: 98.04 Å^2
• 可自由旋转的化学键: 6