5-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1,3-oxazole

• ChemBase编号: 501887
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(nco2)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ocnc1C)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H16N4O4/c1-10-17(24-8-19-10)18(23)22-5-4-13-12(7-22)16(21-20-13)11-2-3-14-15(6-11)26-9-25-14/h2-3,6,8H,4-5,7,9H2,1H3,(H,20,21)
• InChIKey: SNUCESPLIUUARR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.068773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68056273
• LogD (pH = 7.4): 0.6806541
• Log P: 0.68065536
• 摩尔折射率: 92.2368 cm^3
• 极化性: 35.55501 Å^3
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -3.31
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 2