5-{7-methylpyrazolo[1,5-a]pyrimidin-6-yl}-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 397212
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: c1(c2nc(n[nH]2)CCc2ccccc2)c(n2c(nc1)ccn2)C
• Canonical SMILES: Cc1c(cnc2n1ncc2)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C17H16N6/c1-12-14(11-18-16-9-10-19-23(12)16)17-20-15(21-22-17)8-7-13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,20,21,22)
• InChIKey: BIZJDQKZYQTUHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{7-methylpyrazolo[1,5-a]pyrimidin-6-yl}-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-{7-methylpyrazolo[1,5-a]pyrimidin-6-yl}-5-(2-phenylethyl)-2H-1,2,4-triazole
• 别名: 7-methyl-6-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 7.9166956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.353639
• LogD (pH = 7.4): 3.2436519
• Log P: 3.3553305
• 摩尔折射率: 110.8337 cm^3
• 极化性: 33.470753 Å^3
• 极化表面积: 71.76 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: 2.88
• LOG S: -3.88
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4