5-{1H-pyrazolo[3,4-b]pyridin-1-ylmethyl}-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole

• ChemBase编号: 757722
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: c1(nc(Cn2ncc3c2nccc3)on1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)Cn1ncc2c1nccc2
• InChI: InChI=1S/C18H17N5O4/c1-24-13-7-6-12(15(25-2)16(13)26-3)17-21-14(27-22-17)10-23-18-11(9-20-23)5-4-8-19-18/h4-9H,10H2,1-3H3
• InChIKey: LGBCODGEOJIKND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H-pyrazolo[3,4-b]pyridin-1-ylmethyl}-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{pyrazolo[3,4-b]pyridin-1-ylmethyl}-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• 别名: 1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0110939
• LogD (pH = 7.4): 2.0111077
• Log P: 2.011108
• 摩尔折射率: 118.4412 cm^3
• 极化性: 37.41542 Å^3
• 极化表面积: 97.32 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: 8
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.84
• 极化表面积: 97.32 Å^2
• 可自由旋转的化学键: 6