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

• ChemBase编号: 442384
• 分子式: C18H18F3N5O
• 平均质量: 377.3636296
• 单一同位素质量: 377.14634488
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)N(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1cnn2c1nc(C)cc2C(F)(F)F)C)c1cccnc1
• InChI: InChI=1S/C18H18F3N5O/c1-4-14(12-6-5-7-22-9-12)25(3)17(27)13-10-23-26-15(18(19,20)21)8-11(2)24-16(13)26/h5-10,14H,4H2,1-3H3
• InChIKey: DNDHBFNRZZLGBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[1-(pyridin-3-yl)propyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[1-(pyridin-3-yl)propyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N,5-dimethyl-N-(1-pyridin-3-ylpropyl)-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): 2.257474
• LogD (pH = 7.4): 2.3251297
• Log P: 2.326083
• 摩尔折射率: 104.4866 cm^3
• 极化性: 34.203506 Å^3
• 极化表面积: 63.39 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: 0
• Log P: -0.04
• LOG S: -1.93
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5