N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-N-methylquinoline-2-carboxamide

• ChemBase编号: 371209
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: c1(C(N(C(=O)c2nc3c(F)cccc3cc2)C)C)c([nH]nc1C)C
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H19FN4O/c1-10-16(11(2)22-21-10)12(3)23(4)18(24)15-9-8-13-6-5-7-14(19)17(13)20-15/h5-9,12H,1-4H3,(H,21,22)
• InChIKey: YUFYHEPQEYETSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7308993
• LogD (pH = 7.4): 2.7335746
• Log P: 2.7336087
• 摩尔折射率: 91.1555 cm^3
• 极化性: 34.884655 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.25
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3