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

• ChemBase编号: 441544
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1cnc(C(F)(F)F)cc1)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O2/c17-16(18,19)14-3-1-11(8-20-14)9-22-5-6-23-13(10-22)7-12(21-23)2-4-15(24)25/h1,3,7-8H,2,4-6,9-10H2,(H,24,25)
• InChIKey: NFFANOQNNDYAAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7491968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8134715
• LogD (pH = 7.4): -1.2347273
• Log P: -0.8189872
• 摩尔折射率: 94.9548 cm^3
• 极化性: 31.167746 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -4.12
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6