2-[5-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 491320
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: c1(nnc(o1)CCC)C(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1Cc2c(C1)cnn2CCO
• InChI: InChI=1S/C13H17N5O3/c1-2-3-11-15-16-12(21-11)13(20)17-7-9-6-14-18(4-5-19)10(9)8-17/h6,19H,2-5,7-8H2,1H3
• InChIKey: SODXUQCNIGYJEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.394794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9681994
• LogD (pH = 7.4): -0.96814895
• Log P: -0.9681483
• 摩尔折射率: 87.2416 cm^3
• 极化性: 27.459833 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.29
• LOG S: -1.53
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5