N,5-dimethyl-N-(thiophen-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 457084
• 分子式: C15H13F3N4OS
• 平均质量: 354.3501296
• 单一同位素质量: 354.07621672
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)N(Cc1cscc1)C)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)C(F)(F)F)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C15H13F3N4OS/c1-9-5-12(15(16,17)18)22-13(19-9)6-11(20-22)14(23)21(2)7-10-3-4-24-8-10/h3-6,8H,7H2,1-2H3
• InChIKey: IJAODKKAFWZLDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-(thiophen-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-(thiophen-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N,5-dimethyl-N-(3-thienylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7709496
• LogD (pH = 7.4): 2.7709503
• Log P: 2.7709503
• 摩尔折射率: 94.4345 cm^3
• 极化性: 30.207676 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.65
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4