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

• ChemBase编号: 560272
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCCc1ncnn1C
• Canonical SMILES: Cc1nn2c(c1C)nc(cc2NCCc1ncnn1C)c1ccccc1
• InChI: InChI=1S/C19H21N7/c1-13-14(2)24-26-18(20-10-9-17-21-12-22-25(17)3)11-16(23-19(13)26)15-7-5-4-6-8-15/h4-8,11-12,20H,9-10H2,1-3H3
• InChIKey: OQYNTSUOTPSJTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3-dimethyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3-dimethyl-N-[2-(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): 2.6679747
• LogD (pH = 7.4): 2.66889
• Log P: 2.6689017
• 摩尔折射率: 124.3341 cm^3
• 极化性: 38.881622 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: 2.58
• LOG S: -3.94
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5