5-methyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 354445
• 分子式: C14H15F3N6
• 平均质量: 324.3043096
• 单一同位素质量: 324.13102917
• SMILES: n12c(nc(cc1NCCn1nc(cc1C)C(F)(F)F)C)ccn2
• Canonical SMILES: Cc1cc(NCCn2nc(cc2C)C(F)(F)F)n2c(n1)ccn2
• InChI: InChI=1S/C14H15F3N6/c1-9-7-13(23-12(20-9)3-4-19-23)18-5-6-22-10(2)8-11(21-22)14(15,16)17/h3-4,7-8,18H,5-6H2,1-2H3
• InChIKey: RITWRKRDGKJHCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-methyl-N-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-methyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.039199
• LogD (pH = 7.4): 2.0392523
• Log P: 2.039253
• 摩尔折射率: 101.556 cm^3
• 极化性: 28.270184 Å^3
• 极化表面积: 60.04 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.71
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5