N-{[2-(trifluoromethoxy)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 497974
• 分子式: C15H11F3N4O2
• 平均质量: 336.2686496
• 单一同位素质量: 336.08341027
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H11F3N4O2/c16-15(17,18)24-12-5-2-1-4-10(12)9-20-14(23)11-8-13-19-6-3-7-22(13)21-11/h1-8H,9H2,(H,20,23)
• InChIKey: FYDGDJVGKDALSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(trifluoromethoxy)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[2-(trifluoromethoxy)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[2-(trifluoromethoxy)benzyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.817615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2687237
• LogD (pH = 7.4): 3.268724
• Log P: 3.268724
• 摩尔折射率: 85.0596 cm^3
• 极化性: 28.612932 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 1.99
• LOG S: -3.35
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5