3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase编号: 315384
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1c(N2Cc3n(nc(c3)CCC(=O)O)CC2)onc1c1ccccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N5O3/c23-15(24)7-6-13-10-14-11-21(8-9-22(14)19-13)17-18-16(20-25-17)12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,23,24)
• InChIKey: XKZJJGDJJQMQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0959835
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3879875
• LogD (pH = 7.4): -0.3166071
• Log P: 2.8083496
• 摩尔折射率: 112.8964 cm^3
• 极化性: 34.046516 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: 0.67
• LOG S: -1.85
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5