N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 477039
• 分子式: C17H17FN4O3
• 平均质量: 344.3402832
• 单一同位素质量: 344.12846864
• SMILES: c12c(C(=O)NC(c3cc(c(cc3)O)F)C)cnn1cc(cn2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)NC(c1ccc(c(c1)F)O)C
• InChI: InChI=1S/C17H17FN4O3/c1-10(12-2-3-15(24)14(18)6-12)21-17(25)13-8-20-22-9-11(4-5-23)7-19-16(13)22/h2-3,6-10,23-24H,4-5H2,1H3,(H,21,25)
• InChIKey: WHWVCHKNIJXJRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 极化性: 33.09749 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
• Acid pKa: 8.395247
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2282336
• LogD (pH = 7.4): 1.187288
• Log P: 1.2287852
• 摩尔折射率: 100.5483 cm^3

Provided by Chembridge

• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 1.16
• LOG S: -2.12