methyl 4-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pentanoate

• ChemBase编号: 339023
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c12c(n[nH]c1CCN(C2)C(CCC(=O)OC)C)c1c(F)cccc1
• Canonical SMILES: COC(=O)CCC(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)C
• InChI: InChI=1S/C18H22FN3O2/c1-12(7-8-17(23)24-2)22-10-9-16-14(11-22)18(21-20-16)13-5-3-4-6-15(13)19/h3-6,12H,7-11H2,1-2H3,(H,20,21)
• InChIKey: RVLPFENYZHWPAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pentanoate
• IUPAC传统名: methyl 4-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pentanoate
• 别名: methyl 4-[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pentanoate

理论计算性质

JChem

• Acid pKa: 14.069709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5082681
• LogD (pH = 7.4): 2.2143047
• Log P: 2.6919186
• 摩尔折射率: 91.2931 cm^3
• 极化性: 35.793766 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.99
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5