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

• ChemBase编号: 361544
• 分子式: C20H22FN3O
• 平均质量: 339.4065832
• 单一同位素质量: 339.17469056
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CC1=CCCCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C20H22FN3O/c21-16-8-4-7-15(12-16)20-17-13-24(10-9-18(17)22-23-20)19(25)11-14-5-2-1-3-6-14/h4-5,7-8,12H,1-3,6,9-11,13H2,(H,22,23)
• InChIKey: KWOIKXHVOVAIPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.008056
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.249132
• LogD (pH = 7.4): 3.24921
• Log P: 3.2492108
• 摩尔折射率: 97.4647 cm^3
• 极化性: 37.494427 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.54
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3