8-chloro-2-(furan-2-yl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 584828
• 分子式: C21H19ClN4O2
• 平均质量: 394.85416
• 单一同位素质量: 394.11965355
• SMILES: c1(C(=O)N(CCc2cn(nc2)C)C)c2c(nc(c1)c1occc1)c(Cl)ccc2
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1cc(nc2c1cccc2Cl)c1ccco1)C
• InChI: InChI=1S/C21H19ClN4O2/c1-25(9-8-14-12-23-26(2)13-14)21(27)16-11-18(19-7-4-10-28-19)24-20-15(16)5-3-6-17(20)22/h3-7,10-13H,8-9H2,1-2H3
• InChIKey: WVOBYBLQWXVXFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-(furan-2-yl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 8-chloro-2-(furan-2-yl)-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]quinoline-4-carboxamide
• 别名: 8-chloro-2-(2-furyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.567253
• Log P: 3.5672543
• 摩尔折射率: 119.082 cm^3
• 极化性: 43.179222 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5671523

Provided by Chembridge

• Log P: 2.05
• LOG S: -3.83
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0