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

• ChemBase编号: 494505
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)N)c1ccc(cc1)c1ccccc1
• Canonical SMILES: NC(=O)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H20N4O/c21-19(25)13-24-11-10-18-17(12-24)20(23-22-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9H,10-13H2,(H2,21,25)(H,22,23)
• InChIKey: MRRGYPNZZLBBCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.383023
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1259162
• LogD (pH = 7.4): 2.2306883
• Log P: 2.3013566
• 摩尔折射率: 99.3928 cm^3
• 极化性: 40.251064 Å^3
• 极化表面积: 75.01 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: 2.57
• LOG S: -3.82
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4