3-chloro-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 403253
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(C(=O)c1nn2c(c1Cl)ncc(c2)C)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C18H19ClN4O3/c1-3-22(10-14(25)12-5-4-6-13(24)7-12)18(26)16-15(19)17-20-8-11(2)9-23(17)21-16/h4-9,14,24-25H,3,10H2,1-2H3
• InChIKey: DSHIBYNCJGGSSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-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): 2.6016028
• LogD (pH = 7.4): 2.5969718
• Log P: 2.6016622
• 摩尔折射率: 109.424 cm^3
• 极化性: 37.171234 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: 0.75
• LOG S: -1.99
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 5