N,N-diethyl-2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-7,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 695131
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N(CC)CC)c2c(nc(c3cn(nc3)CCO)c1)c(c(cc2)C)C
• Canonical SMILES: OCCn1ncc(c1)c1cc(C(=O)N(CC)CC)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C21H26N4O2/c1-5-24(6-2)21(27)18-11-19(16-12-22-25(13-16)9-10-26)23-20-15(4)14(3)7-8-17(18)20/h7-8,11-13,26H,5-6,9-10H2,1-4H3
• InChIKey: FXZKJSMWLYSHHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-7,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N,N-diethyl-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-7,8-dimethylquinoline-4-carboxamide
• 别名: N,N-diethyl-2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-7,8-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.39595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.940071
• LogD (pH = 7.4): 2.9401839
• Log P: 2.9401853
• 摩尔折射率: 118.3906 cm^3
• 极化性: 42.68286 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.09
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6