7-fluoro-N-(propan-2-yl)-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 386453
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(c2nc3c(c(C(=O)NC(C)C)c2)ccc(c3)F)cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)c1nc2cc(F)ccc2c(c1)C(=O)NC(C)C
• InChI: InChI=1S/C19H21FN4O/c1-4-7-24-11-13(10-21-24)17-9-16(19(25)22-12(2)3)15-6-5-14(20)8-18(15)23-17/h5-6,8-12H,4,7H2,1-3H3,(H,22,25)
• InChIKey: BFQNHOQIPDMLJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-(propan-2-yl)-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-isopropyl-2-(1-propylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: 7-fluoro-N-isopropyl-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.265276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4615226
• LogD (pH = 7.4): 3.4615672
• Log P: 3.4615679
• 摩尔折射率: 106.2784 cm^3
• 极化性: 38.16421 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.98
• LOG S: -5.08
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5