5-(2-fluorophenyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 740481
• 分子式: C18H18FN7
• 平均质量: 351.3808232
• 单一同位素质量: 351.16077183
• SMILES: n12c(nc(cc1NCc1n(cnn1)CCC)c1c(F)cccc1)ccn2
• Canonical SMILES: CCCn1cnnc1CNc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C18H18FN7/c1-2-9-25-12-21-24-18(25)11-20-17-10-15(13-5-3-4-6-14(13)19)23-16-7-8-22-26(16)17/h3-8,10,12,20H,2,9,11H2,1H3
• InChIKey: ARURHDVRDDMVFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(2-fluorophenyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(2-fluorophenyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]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): 2.212389
• LogD (pH = 7.4): 2.2125418
• Log P: 2.2125437
• 摩尔折射率: 109.4812 cm^3
• 极化性: 36.94676 Å^3
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.26
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6