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

• ChemBase编号: 825452
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: n12c(nc(cc1NC(c1ncnn1C)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NC(c1ncnn1C)C)c1ccccc1
• InChI: InChI=1S/C18H19N7/c1-12-9-16-22-15(14-7-5-4-6-8-14)10-17(25(16)23-12)21-13(2)18-19-11-20-24(18)3/h4-11,13,21H,1-3H3
• InChIKey: KASYPMUEYHAEIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2-methyl-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-5-phenylpyrazolo[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): 2.4868684
• LogD (pH = 7.4): 2.4872272
• Log P: 2.4872317
• 摩尔折射率: 119.0874 cm^3
• 极化性: 37.197834 Å^3
• 极化表面积: 72.93 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: 1
• Log P: 2.17
• LOG S: -3.48
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 4