6-ethyl-2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-N-methyl-N-propylquinoline-4-carboxamide

• ChemBase编号: 534406
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N(CCC)C)c2c(nc(c3cn(nc3)CCO)c1)ccc(c2)CC
• Canonical SMILES: CCCN(C(=O)c1cc(nc2c1cc(CC)cc2)c1cnn(c1)CCO)C
• InChI: InChI=1S/C21H26N4O2/c1-4-8-24(3)21(27)18-12-20(16-13-22-25(14-16)9-10-26)23-19-7-6-15(5-2)11-17(18)19/h6-7,11-14,26H,4-5,8-10H2,1-3H3
• InChIKey: GOLYQTKGHVQHEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-N-methyl-N-propylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-N-methyl-N-propylquinoline-4-carboxamide
• 别名: 6-ethyl-2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-N-methyl-N-propylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.395934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.03697
• LogD (pH = 7.4): 3.037046
• Log P: 3.0370471
• 摩尔折射率: 117.7258 cm^3
• 极化性: 42.762085 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 2.68
• LOG S: -4.16
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7