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

• ChemBase编号: 608057
• 分子式: C14H18N4O5S
• 平均质量: 354.38152
• 单一同位素质量: 354.0997907
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCN(C2)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C14H18N4O5S/c1-9-14(10(2)23-16-9)24(21,22)17-5-6-18-12(8-17)7-11(15-18)3-4-13(19)20/h7H,3-6,8H2,1-2H3,(H,19,20)
• InChIKey: PIEZPSCODQQQLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3172197
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6002793
• LogD (pH = 7.4): -3.846167
• Log P: -0.58167475
• 摩尔折射率: 96.1018 cm^3
• 极化性: 32.587162 Å^3
• 极化表面积: 118.53 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: 7
• 质子供体: 1
• Log P: -0.52
• LOG S: -0.95
• 极化表面积: 118.53 Å^2
• 可自由旋转的化学键: 4