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

• ChemBase编号: 612122
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N(CC(c1cc(O)ccc1)O)CC)C
• Canonical SMILES: CCN(C(=O)c1cc(C)n2c(n1)cc(n2)C)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C19H22N4O3/c1-4-22(11-17(25)14-6-5-7-15(24)10-14)19(26)16-9-13(3)23-18(20-16)8-12(2)21-23/h5-10,17,24-25H,4,11H2,1-3H3
• InChIKey: KDLBZXCRGTZMCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.361598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8148795
• LogD (pH = 7.4): 1.8104347
• Log P: 1.8151277
• 摩尔折射率: 109.3192 cm^3
• 极化性: 36.953274 Å^3
• 极化表面积: 90.96 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: 0.87
• LOG S: -1.95
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 5