N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 418528
• 分子式: C17H15F3N4O3
• 平均质量: 380.3212096
• 单一同位素质量: 380.10962502
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)NCC(c1cc(O)ccc1)O)C
• Canonical SMILES: Oc1cccc(c1)C(CNC(=O)c1nn2c(c1)nc(cc2C(F)(F)F)C)O
• InChI: InChI=1S/C17H15F3N4O3/c1-9-5-14(17(18,19)20)24-15(22-9)7-12(23-24)16(27)21-8-13(26)10-3-2-4-11(25)6-10/h2-7,13,25-26H,8H2,1H3,(H,21,27)
• InChIKey: IWHDVQNUTXSQOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.361612
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.832872
• LogD (pH = 7.4): 1.8282415
• Log P: 1.8329319
• 摩尔折射率: 100.3754 cm^3
• 极化性: 32.782814 Å^3
• 极化表面积: 99.75 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: 3
• Log P: 0.42
• LOG S: -1.75
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5