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

• ChemBase编号: 751023
• 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)CO)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OCC(=O)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c25-14-19(26)24-12-11-18-17(13-24)21(23-22-18)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,20,25H,11-14H2,(H,22,23)
• InChIKey: SXYHBAZXFUPBHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.492568
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0020285
• LogD (pH = 7.4): 2.0021594
• Log P: 2.0021613
• 摩尔折射率: 101.5419 cm^3
• 极化性: 38.37886 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: 2.55
• LOG S: -3.91
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4