3-hydroxy-1-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 848427
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCO)c1ccc(cc1)c1ccccc1
• Canonical SMILES: OCCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c25-13-11-20(26)24-12-10-19-18(14-24)21(23-22-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,25H,10-14H2,(H,22,23)
• InChIKey: GEJACZSMGVXVRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-hydroxy-1-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• 别名: 3-(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.056356
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2768824
• LogD (pH = 7.4): 2.2769735
• Log P: 2.276975
• 摩尔折射率: 102.1588 cm^3
• 极化性: 41.230324 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.0
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4