4-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6-fluoro-2-methylquinoline

• ChemBase编号: 714920
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c12CN(C(=O)c3c4c(nc(c3)C)ccc(c4)F)CCc1[nH]nc2CC
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)c1cc(C)nc2c1cc(F)cc2
• InChI: InChI=1S/C19H19FN4O/c1-3-16-15-10-24(7-6-18(15)23-22-16)19(25)14-8-11(2)21-17-5-4-12(20)9-13(14)17/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,22,23)
• InChIKey: HWANNJSXIXXHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6-fluoro-2-methylquinoline
• IUPAC传统名: 4-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6-fluoro-2-methylquinoline
• 别名: 4-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-6-fluoro-2-methylquinoline

理论计算性质

JChem

• Acid pKa: 14.468815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.29359
• LogD (pH = 7.4): 2.294702
• Log P: 2.2947164
• 摩尔折射率: 94.4749 cm^3
• 极化性: 35.988903 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.97
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2