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

• ChemBase编号: 699707
• 分子式: C15H13FN8
• 平均质量: 324.3157232
• 单一同位素质量: 324.12472068
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)NC(c1nnn[nH]1)C
• Canonical SMILES: Fc1ccc(cc1)c1cc(NC(c2nnn[nH]2)C)n2c(n1)ccn2
• InChI: InChI=1S/C15H13FN8/c1-9(15-20-22-23-21-15)18-14-8-12(10-2-4-11(16)5-3-10)19-13-6-7-17-24(13)14/h2-9,18H,1H3,(H,20,21,22,23)
• InChIKey: DKVZPAUKPVSWKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0476475
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.77408874
• LogD (pH = 7.4): 0.4088939
• Log P: 2.0130131
• 摩尔折射率: 98.8954 cm^3
• 极化性: 32.494473 Å^3
• 极化表面积: 96.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.71
• 极化表面积: 96.68 Å^2
• 可自由旋转的化学键: 4