N,5-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 617249
• 分子式: C14H13F3N6O2
• 平均质量: 354.2872296
• 单一同位素质量: 354.10520835
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)N(Cc1nc(no1)C)C)C
• Canonical SMILES: Cc1noc(n1)CN(C(=O)c1cc2n(n1)c(cc(n2)C)C(F)(F)F)C
• InChI: InChI=1S/C14H13F3N6O2/c1-7-4-10(14(15,16)17)23-11(18-7)5-9(20-23)13(24)22(3)6-12-19-8(2)21-25-12/h4-5H,6H2,1-3H3
• InChIKey: STHKGACJXOYILC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N,5-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5600382
• LogD (pH = 7.4): 1.5600387
• Log P: 1.5600388
• 摩尔折射率: 91.8962 cm^3
• 极化性: 28.635916 Å^3
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.75
• LOG S: -2.45
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 3