N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 750243
• 分子式: C27H24FN5O2
• 平均质量: 469.5101632
• 单一同位素质量: 469.19140325
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)F)N(C)C)Cc2occc2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)c1[nH]nc(c1)c1ccccc1)Cc1ccco1)N(C)C
• InChI: InChI=1S/C27H24FN5O2/c1-32(2)26-20(13-19-10-11-21(28)14-23(19)29-26)16-33(17-22-9-6-12-35-22)27(34)25-15-24(30-31-25)18-7-4-3-5-8-18/h3-15H,16-17H2,1-2H3,(H,30,31)
• InChIKey: PYXZOZWRBJJOCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-5-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(2-furylmethyl)-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.364724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.919854
• LogD (pH = 7.4): 5.0342245
• Log P: 5.0405498
• 摩尔折射率: 133.7548 cm^3
• 极化性: 51.734684 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.15
• LOG S: -6.91
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 6