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

• ChemBase编号: 562707
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: c1(nc(on1)CCC)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: CCCc1onc(n1)N1Cc2c(C1)cnn2CCO
• InChI: InChI=1S/C12H17N5O2/c1-2-3-11-14-12(15-19-11)16-7-9-6-13-17(4-5-18)10(9)8-16/h6,18H,2-5,7-8H2,1H3
• InChIKey: XHNFZOVAOHIXAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-propyl-1,2,4-oxadiazol-3-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(5-propyl-1,2,4-oxadiazol-3-yl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-(5-propyl-1,2,4-oxadiazol-3-yl)-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): 0.8396782
• LogD (pH = 7.4): 0.8397296
• Log P: 0.83973026
• 摩尔折射率: 82.9577 cm^3
• 极化性: 25.680498 Å^3
• 极化表面积: 80.21 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: 5
• 质子供体: 1
• Log P: -0.91
• LOG S: -1.65
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5