6-ethyl-N,2-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]quinoline-4-carboxamide

• ChemBase编号: 493038
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C(=O)N(CCCc2cn(nc2)C)C)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C21H26N4O/c1-5-16-8-9-20-18(12-16)19(11-15(2)23-20)21(26)24(3)10-6-7-17-13-22-25(4)14-17/h8-9,11-14H,5-7,10H2,1-4H3
• InChIKey: ZCYZXBULPLGTHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N,2-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N,2-dimethyl-N-[3-(1-methylpyrazol-4-yl)propyl]quinoline-4-carboxamide
• 别名: 6-ethyl-N,2-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.398636
• LogD (pH = 7.4): 3.4037507
• Log P: 3.4038162
• 摩尔折射率: 115.9568 cm^3
• 极化性: 40.6928 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.94
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6