N,5-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 492992
• 分子式: C15H15F3N6O
• 平均质量: 352.3144096
• 单一同位素质量: 352.12594379
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)N(CCn1nccc1)C
• Canonical SMILES: Cc1cc(n2c(n1)c(cn2)C(=O)N(CCn1cccn1)C)C(F)(F)F
• InChI: InChI=1S/C15H15F3N6O/c1-10-8-12(15(16,17)18)24-13(21-10)11(9-20-24)14(25)22(2)6-7-23-5-3-4-19-23/h3-5,8-9H,6-7H2,1-2H3
• InChIKey: RWLAYGPDFGMWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[2-(pyrazol-1-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N,5-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.10963
• LogD (pH = 7.4): 1.1097641
• Log P: 1.1097658
• 摩尔折射率: 106.0805 cm^3
• 极化性: 30.211184 Å^3
• 极化表面积: 68.32 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: 4
• 质子供体: 0
• Log P: -0.94
• LOG S: -2.28
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 5