2-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-8-methoxyquinoline

• ChemBase编号: 644074
• 分子式: C23H21FN4O
• 平均质量: 388.4374432
• 单一同位素质量: 388.16993953
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc2c(OC)cccc2cc1)c1c(F)cccc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C23H21FN4O/c1-29-21-8-4-5-15-9-10-16(25-22(15)21)13-28-12-11-20-18(14-28)23(27-26-20)17-6-2-3-7-19(17)24/h2-10H,11-14H2,1H3,(H,26,27)
• InChIKey: BRTMXMIJCKPQFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-8-methoxyquinoline
• IUPAC传统名: 2-{[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-8-methoxyquinoline
• 别名: 2-{[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-8-methoxyquinoline

理论计算性质

JChem

• Acid pKa: 14.069675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4475708
• LogD (pH = 7.4): 3.793537
• Log P: 3.9317207
• 摩尔折射率: 111.0411 cm^3
• 极化性: 44.579006 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.12
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4