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

• ChemBase编号: 454102
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CC2)c(onc1C)C
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCN(C2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C15H18N4O4/c1-9-14(10(2)23-17-9)15(22)18-5-6-19-12(8-18)7-11(16-19)3-4-13(20)21/h7H,3-6,8H2,1-2H3,(H,20,21)
• InChIKey: YXPOAGGRZQPPEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(dimethyl-1,2-oxazole-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(dimethyl-1,2-oxazole-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-{5-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• 极化性: 30.06848 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.6923108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9892128
• LogD (pH = 7.4): -3.4875216
• Log P: -0.17624259
• 摩尔折射率: 93.0223 cm^3

Provided by Chembridge

• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: -1.63
• LOG S: -1.44