7-fluoro-N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 817009
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: c1(C(=O)N(Cc2cc(n[nH]2)c2ccccc2)C)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(Cc1[nH]nc(c1)c1ccccc1)C)C
• InChI: InChI=1S/C22H19FN4O/c1-14-10-19(18-9-8-16(23)11-21(18)24-14)22(28)27(2)13-17-12-20(26-25-17)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,25,26)
• InChIKey: LPGSEZAAHFPQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N,2-dimethyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]quinoline-4-carboxamide
• 别名: 7-fluoro-N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.114546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6834314
• LogD (pH = 7.4): 3.6846828
• Log P: 3.6846988
• 摩尔折射率: 106.6007 cm^3
• 极化性: 42.235664 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.45
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4