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

• ChemBase编号: 630806
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(O)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)C(O)C
• InChI: InChI=1S/C21H21N3O2/c1-14(25)21(26)24-12-11-19-18(13-24)20(23-22-19)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,14,25H,11-13H2,1H3,(H,22,23)
• InChIKey: IHSIVWOGJUPPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 2-hydroxy-1-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• 别名: 1-(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxopropan-2-ol

理论计算性质

JChem

• Acid pKa: 13.374403
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6086338
• LogD (pH = 7.4): 2.6087246
• Log P: 2.6087263
• 摩尔折射率: 101.9533 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.19
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3