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

• ChemBase编号: 759962
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n12c(nc(cc1NC(c1n(cnn1)C)C)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: Cc1nn2c(c1C)nc(cc2NC(c1nncn1C)C)c1ccccc1
• InChI: InChI=1S/C19H21N7/c1-12-13(2)24-26-17(21-14(3)19-23-20-11-25(19)4)10-16(22-18(12)26)15-8-6-5-7-9-15/h5-11,14,21H,1-4H3
• InChIKey: JTLKRALHUJZNCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3-dimethyl-N-[1-(4-methyl-4H-1,2,4-triazol-3-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): 2.4036775
• LogD (pH = 7.4): 2.4040623
• Log P: 2.4040673
• 摩尔折射率: 114.1188 cm^3
• 极化性: 38.968876 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: 2.63
• LOG S: -3.98
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 4