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

• ChemBase编号: 474397
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(O)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)C(O)C
• InChI: InChI=1S/C22H23N3O2/c1-15(26)22(27)25-13-12-19-18(14-25)21(24-23-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,20,26H,12-14H2,1H3,(H,23,24)
• InChIKey: CFJJGFHDQRLDHU-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-hydroxypropan-1-one
• IUPAC传统名: 1-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxypropan-1-one
• 别名: 1-[3-(diphenylmethyl)-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: 13.372607
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5707927
• LogD (pH = 7.4): 2.5709233
• Log P: 2.5709255
• 摩尔折射率: 106.0358 cm^3
• 极化性: 40.22156 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: 2.9
• LOG S: -4.31
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4