N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 570862
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H19FN4O/c1-11-14(12(2)23-22-11)6-4-10-20-18(24)16-9-8-13-5-3-7-15(19)17(13)21-16/h3,5,7-9H,4,6,10H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: VHSYXWHBIHBLCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-8-fluoroquinoline-2-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-8-fluoroquinoline-2-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-8-fluoro-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.8032255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8231425
• LogD (pH = 7.4): 2.826544
• Log P: 2.8265877
• 摩尔折射率: 91.196 cm^3
• 极化性: 34.886993 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.89
• LOG S: -4.05
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5