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

• ChemBase编号: 760628
• 分子式: C22H18FN7
• 平均质量: 399.4236232
• 单一同位素质量: 399.16077183
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1cc(NC(c2ccc(cc2)n2cncn2)C)n2c(n1)ccn2
• InChI: InChI=1S/C22H18FN7/c1-15(16-4-8-19(9-5-16)29-14-24-13-26-29)27-22-12-20(17-2-6-18(23)7-3-17)28-21-10-11-25-30(21)22/h2-15,27H,1H3
• InChIKey: PSRDWJNAYWPMMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(4-fluorophenyl)-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(4-fluorophenyl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]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): 3.9310296
• LogD (pH = 7.4): 3.9311647
• Log P: 3.9311664
• 摩尔折射率: 124.7685 cm^3
• 极化性: 43.586357 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: 3.41
• LOG S: -5.02
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5