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

• ChemBase编号: 444027
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C17H20N4O4/c22-15(23)6-5-11-9-12-10-20(7-8-21(12)18-11)17(24)16-13-3-1-2-4-14(13)25-19-16/h9H,1-8,10H2,(H,22,23)
• InChIKey: VKIUMFYKKPQTAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6565542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7522474
• LogD (pH = 7.4): -2.2299378
• Log P: 1.0950241
• 摩尔折射率: 100.4228 cm^3
• 极化性: 33.0108 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.29
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4