8-bromo-7-chloro-5-methyl-2-(1-phenylethyl)-[1,2,4]triazolo[1,5-c]pyrimidine

• ChemBase编号: 179915
• 分子式: C14H12BrClN4
• 平均质量: 351.62888
• 单一同位素质量: 349.99338608
• SMILES: Cc1nc(Cl)c(Br)c2nc(C(c3ccccc3)C)nn12
• Canonical SMILES: CC(c1nn2c(n1)c(Br)c(nc2C)Cl)c1ccccc1
• InChI: InChI=1S/C14H12BrClN4/c1-8(10-6-4-3-5-7-10)13-18-14-11(15)12(16)17-9(2)20(14)19-13/h3-8H,1-2H3
• InChIKey: GCZXZAGKTWWSQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-bromo-7-chloro-5-methyl-2-(1-phenylethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
• IUPAC传统名: 8-bromo-7-chloro-5-methyl-2-(1-phenylethyl)-[1,2,4]triazolo[1,5-c]pyrimidine

登记号

• PubChem SID: 164235825
• PubChem CID: 71753047

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.794066
• LogD (pH = 7.4): 4.7940817
• Log P: 4.7940817
• 摩尔折射率: 94.7981 cm^3
• 极化性: 31.27891 Å^3
• 极化表面积: 43.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true