7-fluoro-N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 729549
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: c1(C(=O)NC(Cn2cncc2)CC)c2c(nc(c3c[nH]nc3)c1)cc(cc2)F
• Canonical SMILES: CCC(NC(=O)c1cc(nc2c1ccc(c2)F)c1c[nH]nc1)Cn1cncc1
• InChI: InChI=1S/C20H19FN6O/c1-2-15(11-27-6-5-22-12-27)25-20(28)17-8-18(13-9-23-24-10-13)26-19-7-14(21)3-4-16(17)19/h3-10,12,15H,2,11H2,1H3,(H,23,24)(H,25,28)
• InChIKey: OJUGNJJESYIIBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-[1-(imidazol-1-yl)butan-2-yl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: 7-fluoro-N-[1-(1H-imidazol-1-ylmethyl)propyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2395735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9996762
• LogD (pH = 7.4): 2.4641
• Log P: 2.5312028
• 摩尔折射率: 103.5057 cm^3
• 极化性: 40.964565 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.4
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6