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

• ChemBase编号: 701349
• 分子式: C21H15F2N3O
• 平均质量: 363.3601064
• 单一同位素质量: 363.11831856
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(C#C)ccc1)c1cc(c(cc1)F)F
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C21H15F2N3O/c1-2-13-4-3-5-15(10-13)21(27)26-9-8-19-16(12-26)20(25-24-19)14-6-7-17(22)18(23)11-14/h1,3-7,10-11H,8-9,12H2,(H,24,25)
• InChIKey: FITUXCWTFTVUOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-5-(3-ethynylbenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(3,4-difluorophenyl)-5-(3-ethynylbenzoyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(3,4-difluorophenyl)-5-(3-ethynylbenzoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.038184
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.500313
• LogD (pH = 7.4): 3.5003972
• Log P: 3.5003984
• 摩尔折射率: 96.8966 cm^3
• 极化性: 37.187946 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.8
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3