N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 566640
• 分子式: C15H18F3N5O
• 平均质量: 341.3315296
• 单一同位素质量: 341.14634488
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)N(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1cnn2c1nc(C)cc2C(F)(F)F)C
• InChI: InChI=1S/C15H18F3N5O/c1-9-6-12(15(16,17)18)23-13(20-9)11(7-19-23)14(24)22(3)10-4-5-21(2)8-10/h6-7,10H,4-5,8H2,1-3H3
• InChIKey: RIUIGYKUTGHNJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-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): -1.7343471
• LogD (pH = 7.4): 0.038666725
• Log P: 0.84703124
• 摩尔折射率: 93.6738 cm^3
• 极化性: 30.0651 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.0
• LOG S: -2.15
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3