7-fluoro-2-(1-methyl-1H-pyrazol-4-yl)-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)quinoline

• ChemBase编号: 518805
• 分子式: C23H19FN4O
• 平均质量: 386.4215632
• 单一同位素质量: 386.15428947
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)c2c(nc(c3cn(nc3)C)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCc2c(C1)cccc2)c1cnn(c1)C
• InChI: InChI=1S/C23H19FN4O/c1-27-13-17(12-25-27)21-11-20(19-7-6-18(24)10-22(19)26-21)23(29)28-9-8-15-4-2-3-5-16(15)14-28/h2-7,10-13H,8-9,14H2,1H3
• InChIKey: DMWNVDHPMZEOCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-(1-methyl-1H-pyrazol-4-yl)-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)quinoline
• IUPAC传统名: 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-fluoro-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-7-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7968457
• LogD (pH = 7.4): 3.7968917
• Log P: 3.7968922
• 摩尔折射率: 120.6573 cm^3
• 极化性: 43.350803 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.37
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2