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

• ChemBase编号: 570102
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1cc(no1)c1ccc(cc1)C)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1onc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C20H22N4O3/c1-14-2-4-15(5-3-14)19-11-18(27-22-19)13-23-8-9-24-17(12-23)10-16(21-24)6-7-20(25)26/h2-5,10-11H,6-9,12-13H2,1H3,(H,25,26)
• InChIKey: RMLJGFLMTQLMQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5745819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2830269
• LogD (pH = 7.4): -0.7087215
• Log P: 0.3626667
• 摩尔折射率: 112.6349 cm^3
• 极化性: 39.538425 Å^3
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -4.58
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6