2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 463953
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: n1c(N2Cc3c(C2)cnn3CCO)onc1c1ccccc1
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C15H15N5O2/c21-7-6-20-13-10-19(9-12(13)8-16-20)15-17-14(18-22-15)11-4-2-1-3-5-11/h1-5,8,21H,6-7,9-10H2
• InChIKey: GJJSOWYSMHNOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.3947935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0489843
• LogD (pH = 7.4): 2.0490358
• Log P: 2.0490365
• 摩尔折射率: 104.2275 cm^3
• 极化性: 30.442383 Å^3
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.87
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 4