4-[3-(2,5-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-6-(1H-pyrazol-1-yl)pyrimidine

• ChemBase编号: 557251
• 分子式: C19H15F2N7
• 平均质量: 379.3661064
• 单一同位素质量: 379.13569996
• SMILES: c12c(n[nH]c1CCN(c1cc(n3nccc3)ncn1)C2)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1n[nH]c2c1CN(CC2)c1ncnc(c1)n1cccn1)F
• InChI: InChI=1S/C19H15F2N7/c20-12-2-3-15(21)13(8-12)19-14-10-27(7-4-16(14)25-26-19)17-9-18(23-11-22-17)28-6-1-5-24-28/h1-3,5-6,8-9,11H,4,7,10H2,(H,25,26)
• InChIKey: VJUPHQLFIVLZHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.094153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1882691
• LogD (pH = 7.4): 3.504788
• Log P: 3.5108378
• 摩尔折射率: 102.9341 cm^3
• 极化性: 37.508083 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.33
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3