1-{2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-1H-imidazole

• ChemBase编号: 367809
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: c12c(n[nH]c1CCN(C2)CCn1cncc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1n[nH]c2c1CN(CC2)CCn1cncc1
• InChI: InChI=1S/C23H23N5/c1-2-4-18(5-3-1)19-6-8-20(9-7-19)23-21-16-27(12-10-22(21)25-26-23)14-15-28-13-11-24-17-28/h1-9,11,13,17H,10,12,14-16H2,(H,25,26)
• InChIKey: FZUICPRJBRVEGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.391112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64120716
• LogD (pH = 7.4): 2.8133879
• Log P: 3.5372427
• 摩尔折射率: 113.4265 cm^3
• 极化性: 45.413128 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 3.86
• LOG S: -4.18
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5