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

• ChemBase编号: 552724
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1c(OCCn2cncc2)cccc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1ccccc1OCCn1cncc1
• InChI: InChI=1S/C20H25N5O/c1-2-18-17-14-25(9-7-19(17)23-22-18)13-16-5-3-4-6-20(16)26-12-11-24-10-8-21-15-24/h3-6,8,10,15H,2,7,9,11-14H2,1H3,(H,22,23)
• InChIKey: AXGFKCPPYHTYDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.79242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07113485
• LogD (pH = 7.4): 1.9366871
• Log P: 2.2556496
• 摩尔折射率: 103.8203 cm^3
• 极化性: 39.097343 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.73
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7