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

• ChemBase编号: 700537
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(O)CC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C23H25N3O2/c1-2-20(27)23(28)26-14-13-19-18(15-26)22(25-24-19)21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20-21,27H,2,13-15H2,1H3,(H,24,25)
• InChIKey: KKOKPRQWVAKBDA-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-hydroxybutan-1-one
• IUPAC传统名: 1-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxybutan-1-one
• 别名: 1-[3-(diphenylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 13.125418
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0933151
• LogD (pH = 7.4): 3.0934455
• Log P: 3.093448
• 摩尔折射率: 110.5598 cm^3
• 极化性: 42.06461 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.87
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5