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

• ChemBase编号: 787751
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(=O)N)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)C(=O)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c22-20(26)21(27)25-12-11-17-16(13-25)19(24-23-17)18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,18H,11-13H2,(H2,22,26)(H,23,24)
• InChIKey: NBAZZPHTPRSQMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.464959
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9719281
• LogD (pH = 7.4): 1.9720594
• Log P: 1.9720608
• 摩尔折射率: 103.4568 cm^3
• 极化性: 38.967953 Å^3
• 极化表面积: 92.08 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: 1.67
• LOG S: -3.25
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 4