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

• ChemBase编号: 465981
• 分子式: C17H15FN6
• 平均质量: 322.3396032
• 单一同位素质量: 322.13422273
• SMILES: n12c(nc(cc1NCCc1ncc[nH]1)c1ccc(cc1)F)ccn2
• Canonical SMILES: Fc1ccc(cc1)c1cc(NCCc2ncc[nH]2)n2c(n1)ccn2
• InChI: InChI=1S/C17H15FN6/c18-13-3-1-12(2-4-13)14-11-17(24-16(23-14)6-8-22-24)21-7-5-15-19-9-10-20-15/h1-4,6,8-11,21H,5,7H2,(H,19,20)
• InChIKey: YFGDVAHMQSWGAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.640569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3100823
• LogD (pH = 7.4): 2.1037855
• Log P: 2.3070016
• 摩尔折射率: 99.7951 cm^3
• 极化性: 34.134323 Å^3
• 极化表面积: 70.9 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: 2
• Log P: 1.83
• LOG S: -3.11
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 5