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

• ChemBase编号: 525986
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)NC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)CN1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-23-20(27)15-26-13-12-19-18(14-26)22(25-24-19)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,21H,12-15H2,1H3,(H,23,27)(H,24,25)
• InChIKey: KESLZFDVXBZBBB-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]-N-methylacetamide
• IUPAC传统名: 2-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-methylacetamide
• 别名: 2-[3-(diphenylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.33494
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6355042
• LogD (pH = 7.4): 2.4550052
• Log P: 2.4872317
• 摩尔折射率: 108.372 cm^3
• 极化性: 41.061073 Å^3
• 极化表面积: 61.02 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: 3.27
• LOG S: -4.62
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5