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

• ChemBase编号: 357744
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H21N3O/c1-15(25)24-13-12-19-18(14-24)21(23-22-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,20H,12-14H2,1H3,(H,22,23)
• InChIKey: LZVIBNZQTNXURB-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]ethan-1-one
• IUPAC传统名: 1-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 5-acetyl-3-(diphenylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.056072
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8192766
• LogD (pH = 7.4): 2.8194075
• Log P: 2.8194094
• 摩尔折射率: 99.8397 cm^3
• 极化性: 37.771538 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.43
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3