3-ethyl-5-{[2-(2-phenylethynyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 845381
• 分子式: C23H23N3
• 平均质量: 341.44882
• 单一同位素质量: 341.18919775
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1c(C#Cc2ccccc2)cccc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C23H23N3/c1-2-22-21-17-26(15-14-23(21)25-24-22)16-20-11-7-6-10-19(20)13-12-18-8-4-3-5-9-18/h3-11H,2,14-17H2,1H3,(H,24,25)
• InChIKey: DWAJNQNNONSCCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-{[2-(2-phenylethynyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-ethyl-5-{[2-(2-phenylethynyl)phenyl]methyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-ethyl-5-[2-(phenylethynyl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.792421
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.511527
• LogD (pH = 7.4): 4.1967797
• Log P: 4.6274633
• 摩尔折射率: 103.2532 cm^3
• 极化性: 40.626987 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 4.53
• LOG S: -4.55
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5