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

• ChemBase编号: 631514
• 分子式: C17H17F4N3O2
• 平均质量: 371.3293928
• 单一同位素质量: 371.12568968
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1cc(C(F)(F)F)c(cc1)F)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C17H17F4N3O2/c18-15-3-1-11(7-14(15)17(19,20)21)9-23-5-6-24-13(10-23)8-12(22-24)2-4-16(25)26/h1,3,7-8H,2,4-6,9-10H2,(H,25,26)
• InChIKey: YCIXJRVWIRCORL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7961624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2383867
• LogD (pH = 7.4): -0.31623954
• Log P: 0.23724106
• 摩尔折射率: 97.7001 cm^3
• 极化性: 31.805216 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -5.23
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6