1-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethan-1-one

• ChemBase编号: 365602
• 分子式: C14H14FN3O2
• 平均质量: 275.2782632
• 单一同位素质量: 275.10700492
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CO)c1cc(F)ccc1
• Canonical SMILES: OCC(=O)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C14H14FN3O2/c15-10-3-1-2-9(6-10)14-11-7-18(13(20)8-19)5-4-12(11)16-17-14/h1-3,6,19H,4-5,7-8H2,(H,16,17)
• InChIKey: IOYSFTBRYBXFGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethan-1-one
• IUPAC传统名: 1-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone
• 别名: 2-[3-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.478912
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5353598
• LogD (pH = 7.4): 0.5354373
• Log P: 0.53543866
• 摩尔折射率: 72.5396 cm^3
• 极化性: 28.058455 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 0.9
• LOG S: -1.98
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2