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

• ChemBase编号: 839782
• 分子式: C14H14F3N5O3
• 平均质量: 357.2878696
• 单一同位素质量: 357.10487399
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N5O3/c15-14(16,17)11-6-10(18-19-11)13(25)21-3-4-22-9(7-21)5-8(20-22)1-2-12(23)24/h5-6H,1-4,7H2,(H,18,19)(H,23,24)
• InChIKey: NFNKVMMRSIUWMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8193662
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0725111
• LogD (pH = 7.4): -2.686225
• Log P: 0.61616445
• 摩尔折射率: 91.0057 cm^3
• 极化性: 28.739902 Å^3
• 极化表面积: 104.11 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: 5
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.22
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5