6-(2-hydroxyethyl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 349999
• 分子式: C14H17F3N4O2
• 平均质量: 330.3055896
• 单一同位素质量: 330.13036046
• SMILES: c12c(C(=O)N[C@@H](C(F)(F)F)C(C)C)cnn1cc(cn2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N[C@@H](C(F)(F)F)C(C)C
• InChI: InChI=1S/C14H17F3N4O2/c1-8(2)11(14(15,16)17)20-13(23)10-6-19-21-7-9(3-4-22)5-18-12(10)21/h5-8,11,22H,3-4H2,1-2H3,(H,20,23)/t11-/m1/s1
• InChIKey: DUWZZQSTZSOQEP-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxyethyl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-(2-hydroxyethyl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-(2-hydroxyethyl)-N-[(1R)-2-methyl-1-(trifluoromethyl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.799861
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5077635
• LogD (pH = 7.4): 1.5077653
• Log P: 1.5077668
• 摩尔折射率: 88.1841 cm^3
• 极化性: 28.146479 Å^3
• 极化表面积: 79.52 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: 2
• Log P: 1.77
• LOG S: -3.12
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 6