3-cyclopropyl-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1H-1,2,4-triazole

• ChemBase编号: 837681
• 分子式: C13H15N7
• 平均质量: 269.3051
• 单一同位素质量: 269.13889352
• SMILES: c12n(c(cc(c3nc(n[nH]3)C3CC3)n1)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)c1[nH]nc(n1)C1CC1)C
• InChI: InChI=1S/C13H15N7/c1-7(2)10-5-9(16-13-14-6-15-20(10)13)12-17-11(18-19-12)8-3-4-8/h5-8H,3-4H2,1-2H3,(H,17,18,19)
• InChIKey: UWEBCJNELIHYME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}-1H-1,2,4-triazole
• 别名: 5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 8.137222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.666467
• LogD (pH = 7.4): 2.5966363
• Log P: 2.6674407
• 摩尔折射率: 97.3649 cm^3
• 极化性: 27.906694 Å^3
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.63
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 3