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

• ChemBase编号: 592960
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C20H20N4O4/c1-13-18(19(22-28-13)14-5-3-2-4-6-14)20(27)23-9-10-24-16(12-23)11-15(21-24)7-8-17(25)26/h2-6,11H,7-10,12H2,1H3,(H,25,26)
• InChIKey: IVRSXGAXSHSWMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6776264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10124857
• LogD (pH = 7.4): -1.5913817
• Log P: 1.7254629
• 摩尔折射率: 113.195 cm^3
• 极化性: 39.123356 Å^3
• 极化表面积: 101.46 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: -0.78
• LOG S: -2.62
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 5