5-[3-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]quinoxaline

• ChemBase编号: 490170
• 分子式: C21H15F2N5O
• 平均质量: 391.3735064
• 单一同位素质量: 391.12446657
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c3nccnc3ccc2)C1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]c2c1CN(CC2)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C21H15F2N5O/c22-12-4-5-13(16(23)10-12)19-15-11-28(9-6-17(15)26-27-19)21(29)14-2-1-3-18-20(14)25-8-7-24-18/h1-5,7-8,10H,6,9,11H2,(H,26,27)
• InChIKey: VQODWLFJVKOSLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.454199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6753561
• LogD (pH = 7.4): 2.6753948
• Log P: 2.6753957
• 摩尔折射率: 103.1167 cm^3
• 极化性: 40.34808 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.47
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2