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

• ChemBase编号: 757284
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: n12c(nc(cc1NC(c1nc([nH]n1)C)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NC(c1n[nH]c(n1)C)C)c1ccccc1
• InChI: InChI=1S/C18H19N7/c1-11-9-16-21-15(14-7-5-4-6-8-14)10-17(25(16)24-11)19-12(2)18-20-13(3)22-23-18/h4-10,12,19H,1-3H3,(H,20,22,23)
• InChIKey: WIMCZEAOXBZDEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenylpyrazolo[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): 3.1134756
• LogD (pH = 7.4): 3.1043694
• Log P: 3.114213
• 摩尔折射率: 108.4958 cm^3
• 极化性: 37.199245 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: 2.3
• LOG S: -3.6
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 4