5-(2-fluorophenyl)-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 775508
• 分子式: C17H16FN7
• 平均质量: 337.3542432
• 单一同位素质量: 337.14512177
• SMILES: n12c(nc(cc1NCCc1ncnn1C)c1c(F)cccc1)ccn2
• Canonical SMILES: Fc1ccccc1c1cc(NCCc2ncnn2C)n2c(n1)ccn2
• InChI: InChI=1S/C17H16FN7/c1-24-15(20-11-22-24)6-8-19-17-10-14(12-4-2-3-5-13(12)18)23-16-7-9-21-25(16)17/h2-5,7,9-11,19H,6,8H2,1H3
• InChIKey: GRVNWTPFSQYZCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(2-fluorophenyl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(2-fluorophenyl)-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1661232
• LogD (pH = 7.4): 2.1668034
• Log P: 2.1668122
• 摩尔折射率: 114.9178 cm^3
• 极化性: 35.023766 Å^3
• 极化表面积: 72.93 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: 1
• Log P: 2.17
• LOG S: -3.51
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5