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

• ChemBase编号: 588317
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(C(=O)N(CCCc2cn(nc2)C)C)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(CCCc1cnn(c1)C)C)C
• InChI: InChI=1S/C19H21FN4O/c1-13-9-17(16-7-6-15(20)10-18(16)22-13)19(25)23(2)8-4-5-14-11-21-24(3)12-14/h6-7,9-12H,4-5,8H2,1-3H3
• InChIKey: SGSHFRLVTCMREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,2-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N,2-dimethyl-N-[3-(1-methylpyrazol-4-yl)propyl]quinoline-4-carboxamide
• 别名: 7-fluoro-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): 2.5872548
• LogD (pH = 7.4): 2.588512
• Log P: 2.5885282
• 摩尔折射率: 106.531 cm^3
• 极化性: 36.718506 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.17
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5