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

• ChemBase编号: 549742
• 分子式: C17H16F3N3O3
• 平均质量: 367.3224496
• 单一同位素质量: 367.11437605
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1c(C(F)(F)F)cccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O3/c18-17(19,20)14-4-2-1-3-13(14)16(26)22-7-8-23-12(10-22)9-11(21-23)5-6-15(24)25/h1-4,9H,5-8,10H2,(H,24,25)
• InChIKey: NZLPIPWZEBJVEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.772906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27271312
• LogD (pH = 7.4): -1.2707561
• Log P: 2.006129
• 摩尔折射率: 97.8128 cm^3
• 极化性: 31.676218 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.36
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5