N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 694649
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N(Cc1cn(nc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc2ccccc2n(c1=O)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C20H24N4O3/c1-4-24-14-15(12-21-24)13-23(9-10-27-3)20(26)17-11-16-7-5-6-8-18(16)22(2)19(17)25/h5-8,11-12,14H,4,9-10,13H2,1-3H3
• InChIKey: PXYVEERRHKXNCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1-methyl-2-oxoquinoline-3-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1509513
• LogD (pH = 7.4): 1.1510257
• Log P: 1.1510266
• 摩尔折射率: 115.3931 cm^3
• 极化性: 39.11141 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.56
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 7