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

• ChemBase编号: 580764
• 分子式: C26H32N6O3
• 平均质量: 476.57068
• 单一同位素质量: 476.25358891
• SMILES: n1(c(c(cn1)C(=O)OCC)CN(C(c1c(nn(c1C)C)C)C)C)c1cc(=O)n(c2c1cccc2)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CN(C(c1c(C)nn(c1C)C)C)C)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C26H32N6O3/c1-8-35-26(34)20-14-27-32(22-13-24(33)30(6)21-12-10-9-11-19(21)22)23(20)15-29(5)17(3)25-16(2)28-31(7)18(25)4/h9-14,17H,8,15H2,1-7H3
• InChIKey: RLLUOQUUNWJRLK-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[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-({methyl[1-(trimethylpyrazol-4-yl)ethyl]amino}methyl)pyrazole-4-carboxylate
• 别名: ethyl 1-(1-methyl-2-oxo-1,2-dihydro-4-quinolinyl)-5-({methyl[1-(1,3,5-trimethyl-1H-pyrazol-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: 0
• LogD (pH = 5.5): 1.4218595
• LogD (pH = 7.4): 2.1906855
• Log P: 2.2185678
• 摩尔折射率: 159.8576 cm^3
• 极化性: 51.23752 Å^3
• 极化表面积: 85.49 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: 0
• Log P: 2.25
• LOG S: -3.87
• 极化表面积: 87.18 Å^2
• 可自由旋转的化学键: 6