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

• ChemBase编号: 675281
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: n12c(nc(cc1NCCc1nnc([nH]1)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCc1nnc([nH]1)C)c1ccccc1
• InChI: InChI=1S/C18H19N7/c1-12-10-18-21-15(14-6-4-3-5-7-14)11-17(25(18)24-12)19-9-8-16-20-13(2)22-23-16/h3-7,10-11,19H,8-9H2,1-2H3,(H,20,22,23)
• InChIKey: UGHMXVSNKCIYQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.416499
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4542768
• LogD (pH = 7.4): 1.4581952
• Log P: 1.458283
• 摩尔折射率: 108.8271 cm^3
• 极化性: 37.132957 Å^3
• 极化表面积: 83.79 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: 2
• Log P: 2.25
• LOG S: -3.55
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 5