2-(2-ethyl-1H-imidazol-1-yl)-1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 823308
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cn1c(ncc1)CC)c1c(F)cccc1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C19H20FN5O/c1-2-17-21-8-10-24(17)12-18(26)25-9-7-16-14(11-25)19(23-22-16)13-5-3-4-6-15(13)20/h3-6,8,10H,2,7,9,11-12H2,1H3,(H,22,23)
• InChIKey: QHJDCAIMWIIOHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 5-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.335519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97358876
• LogD (pH = 7.4): 1.7808087
• Log P: 1.9560682
• 摩尔折射率: 97.2554 cm^3
• 极化性: 37.44015 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.51
• LOG S: -3.92
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4