5-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 546435
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: C1(C(C1)(C)C)(C(=O)N1Cc2c(n[nH]c2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C18H20FN3O/c1-17(2)11-18(17,13-3-5-14(19)6-4-13)16(23)22-8-7-15-12(10-22)9-20-21-15/h3-6,9H,7-8,10-11H2,1-2H3,(H,20,21)
• InChIKey: OITXOYULUZWNEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.88

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.643754
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7147613
• LogD (pH = 7.4): 2.7148147
• Log P: 2.7148154
• 摩尔折射率: 86.5264 cm^3
• 极化性: 32.714024 Å^3
• 极化表面积: 48.99 Å^2