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

• ChemBase编号: 745189
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c12c(n[nH]c1CCN(C2)C(CCC(=O)OC)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COC(=O)CCC(N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H25N3O2/c1-15(10-11-21(26)27-2)25-13-12-20-19(14-25)22(24-23-20)18-9-5-7-16-6-3-4-8-17(16)18/h3-9,15H,10-14H2,1-2H3,(H,23,24)
• InChIKey: FYVHEKAAAZTKHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.311874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76267946
• LogD (pH = 7.4): 2.5295782
• Log P: 3.5386934
• 摩尔折射率: 107.5269 cm^3
• 极化性: 43.716785 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: 4.06
• LOG S: -4.66
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5