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

• ChemBase编号: 713470
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: c12c(CN(C2)c2ncc(c3nc(no3)C)cc2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C15H16N6O2/c1-10-18-15(23-19-10)11-2-3-14(16-6-11)20-8-12-7-17-21(4-5-22)13(12)9-20/h2-3,6-7,22H,4-5,8-9H2,1H3
• InChIKey: CIZRATQSZUHUPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.394797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.894716
• LogD (pH = 7.4): 0.9609134
• Log P: 0.9618294
• 摩尔折射率: 107.2257 cm^3
• 极化性: 31.339067 Å^3
• 极化表面积: 93.1 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: 6
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.86
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 4