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

• ChemBase编号: 680130
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(c1ncc(c3nc(no3)C)cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C17H18N6O3/c1-11-19-17(26-21-11)12-2-4-15(18-9-12)22-6-7-23-14(10-22)8-13(20-23)3-5-16(24)25/h2,4,8-9H,3,5-7,10H2,1H3,(H,24,25)
• InChIKey: QEXJQXVQZXLGFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6868474
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.082948856
• LogD (pH = 7.4): -1.5893093
• Log P: 0.51656
• 摩尔折射率: 115.8946 cm^3
• 极化性: 34.949055 Å^3
• 极化表面积: 110.17 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: 7
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.76
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 5