3-cyclopropyl-5-{2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl}-1H-1,2,4-triazole

• ChemBase编号: 528435
• 分子式: C13H14N6
• 平均质量: 254.29046
• 单一同位素质量: 254.12799448
• SMILES: c12n(nc(c2)C)c(cc(c2nc(n[nH]2)C2CC2)n1)C
• Canonical SMILES: Cc1cc(nc2n1nc(c2)C)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H14N6/c1-7-5-11-14-10(6-8(2)19(11)18-7)13-15-12(16-17-13)9-3-4-9/h5-6,9H,3-4H2,1-2H3,(H,15,16,17)
• InChIKey: KPUFNXPALHZJPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.17025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4308736
• LogD (pH = 7.4): 2.3659925
• Log P: 2.432012
• 摩尔折射率: 93.1295 cm^3
• 极化性: 26.841932 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.0
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 2