5-methyl-N-[1-(thiophen-2-yl)propan-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 583197
• 分子式: C16H15F3N4OS
• 平均质量: 368.3767096
• 单一同位素质量: 368.09186678
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)NC(Cc1sccc1)C)C
• Canonical SMILES: CC(NC(=O)c1nn2c(c1)nc(cc2C(F)(F)F)C)Cc1cccs1
• InChI: InChI=1S/C16H15F3N4OS/c1-9(6-11-4-3-5-25-11)21-15(24)12-8-14-20-10(2)7-13(16(17,18)19)23(14)22-12/h3-5,7-9H,6H2,1-2H3,(H,21,24)
• InChIKey: NWBYUYPCUNZFBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-(thiophen-2-yl)propan-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[1-(thiophen-2-yl)propan-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 5-methyl-N-[1-methyl-2-(2-thienyl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.62
• 极化表面积: 59.29 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.013014
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3849492
• LogD (pH = 7.4): 3.3849497
• Log P: 3.3849497
• 摩尔折射率: 98.6061 cm^3
• 极化性: 32.016575 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5