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

• ChemBase编号: 456131
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCn1c(ncc1)CC)c1c(F)cccc1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C20H22FN5O/c1-2-18-22-9-12-25(18)11-8-19(27)26-10-7-17-15(13-26)20(24-23-17)14-5-3-4-6-16(14)21/h3-6,9,12H,2,7-8,10-11,13H2,1H3,(H,23,24)
• InChIKey: JOLSXSSEUIONDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.335531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1990926
• LogD (pH = 7.4): 1.99614
• Log P: 2.193081
• 摩尔折射率: 101.9548 cm^3
• 极化性: 39.280003 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.87
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4