3-fluoro-5-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine

• ChemBase编号: 497992
• 分子式: C24H19FN4O
• 平均质量: 398.4322632
• 单一同位素质量: 398.15428947
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(F)cnc2)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Fc1cncc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H19FN4O/c25-20-12-19(13-26-14-20)24(30)29-11-10-22-21(15-29)23(28-27-22)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,12-14H,10-11,15H2,(H,27,28)
• InChIKey: QSEHAIXLWRCLQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• IUPAC传统名: 3-fluoro-5-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• 别名: 3-biphenyl-4-yl-5-[(5-fluoropyridin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.064698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6363041
• LogD (pH = 7.4): 3.6364126
• Log P: 3.636414
• 摩尔折射率: 114.4872 cm^3
• 极化性: 45.016693 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.72
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3