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

• ChemBase编号: 427359
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCCC(=O)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O5/c1-25-18(24)4-2-3-17(23)22-8-7-14-13(10-22)19(21-20-14)12-5-6-15-16(9-12)27-11-26-15/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,20,21)
• InChIKey: TVZRSDQBYRLARP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.068901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2484511
• LogD (pH = 7.4): 1.2485424
• Log P: 1.2485437
• 摩尔折射率: 96.6513 cm^3
• 极化性: 38.385605 Å^3
• 极化表面积: 93.75 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: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.73
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 5