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

• ChemBase编号: 438767
• 分子式: C19H20FN7
• 平均质量: 365.4074032
• 单一同位素质量: 365.1764219
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)NC(c1ncnn1C)C(C)C
• Canonical SMILES: CC(C(c1ncnn1C)Nc1cc(nc2n1ncc2)c1ccccc1F)C
• InChI: InChI=1S/C19H20FN7/c1-12(2)18(19-21-11-23-26(19)3)25-17-10-15(13-6-4-5-7-14(13)20)24-16-8-9-22-27(16)17/h4-12,18,25H,1-3H3
• InChIKey: ORTRBCAZKWGLPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(2-fluorophenyl)-N-[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(2-fluorophenyl)-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]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): 3.3859823
• LogD (pH = 7.4): 3.3860579
• Log P: 3.3860588
• 摩尔折射率: 123.7079 cm^3
• 极化性: 38.776794 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: 3.09
• LOG S: -4.5
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5