methyl 4-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate

• ChemBase编号: 768271
• 分子式: C17H17F2N3O3
• 平均质量: 349.3319864
• 单一同位素质量: 349.12379786
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCC(=O)OC)c1cc(c(cc1)F)F
• Canonical SMILES: COC(=O)CCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H17F2N3O3/c1-25-16(24)5-4-15(23)22-7-6-14-11(9-22)17(21-20-14)10-2-3-12(18)13(19)8-10/h2-3,8H,4-7,9H2,1H3,(H,20,21)
• InChIKey: HSQHAXSRYPTHSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0383005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.46606
• LogD (pH = 7.4): 1.4661443
• Log P: 1.4661454
• 摩尔折射率: 86.7162 cm^3
• 极化性: 33.47052 Å^3
• 极化表面积: 75.29 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: 1.69
• LOG S: -4.53
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4