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

• ChemBase编号: 460359
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1c(c(ccc1)C)O)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C17H19N3O4/c1-11-3-2-4-14(16(11)23)17(24)19-7-8-20-13(10-19)9-12(18-20)5-6-15(21)22/h2-4,9,23H,5-8,10H2,1H3,(H,21,22)
• InChIKey: OKFCHVBWMCFSSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7896197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27066672
• LogD (pH = 7.4): -1.3109821
• Log P: 1.9881365
• 摩尔折射率: 98.8612 cm^3
• 极化性: 32.82884 Å^3
• 极化表面积: 95.66 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: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.38
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4