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

• ChemBase编号: 351152
• 分子式: C14H19N7
• 平均质量: 285.34756
• 单一同位素质量: 285.17019364
• SMILES: n12c(nc(cc1NCCn1nc(nc1C)C)CC)ccn2
• Canonical SMILES: CCc1cc(NCCn2nc(nc2C)C)n2c(n1)ccn2
• InChI: InChI=1S/C14H19N7/c1-4-12-9-14(21-13(18-12)5-6-16-21)15-7-8-20-11(3)17-10(2)19-20/h5-6,9,15H,4,7-8H2,1-3H3
• InChIKey: LNUROHLCQOWZJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-5-ethylpyrazolo[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): 1.3397303
• LogD (pH = 7.4): 1.3406981
• Log P: 1.3407104
• 摩尔折射率: 103.6707 cm^3
• 极化性: 29.793394 Å^3
• 极化表面积: 72.93 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: 1
• Log P: 1.09
• LOG S: -2.21
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5