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

• ChemBase编号: 530008
• 分子式: C17H16FN7
• 平均质量: 337.3542432
• 单一同位素质量: 337.14512177
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)NC(c1nc([nH]n1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1cc(NC(c2n[nH]c(n2)C)C)n2c(n1)ccn2
• InChI: InChI=1S/C17H16FN7/c1-10(17-21-11(2)23-24-17)20-16-9-14(12-3-5-13(18)6-4-12)22-15-7-8-19-25(15)16/h3-10,20H,1-2H3,(H,21,23,24)
• InChIKey: XWPDUUKUKNFUOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0600016
• LogD (pH = 7.4): 3.0506158
• Log P: 3.0604558
• 摩尔折射率: 104.1207 cm^3
• 极化性: 35.09297 Å^3
• 极化表面积: 83.79 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: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.17
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 4