{4-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 724661
• 分子式: C15H17F3N4O3
• 平均质量: 358.3156896
• 单一同位素质量: 358.12527508
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)N1CC(COCC1)CO)C
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1nn2c(c1)nc(cc2C(F)(F)F)C
• InChI: InChI=1S/C15H17F3N4O3/c1-9-4-12(15(16,17)18)22-13(19-9)5-11(20-22)14(24)21-2-3-25-8-10(6-21)7-23/h4-5,10,23H,2-3,6-8H2,1H3
• InChIKey: YBKUDAPCQQIZDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-1,4-oxazepan-6-yl}methanol
• 别名: (4-{[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.357724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41121802
• LogD (pH = 7.4): 0.41121852
• Log P: 0.41121852
• 摩尔折射率: 92.6403 cm^3
• 极化性: 30.02982 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.51
• LOG S: -1.83
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3