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

• ChemBase编号: 587599
• 分子式: C12H13N7
• 平均质量: 255.27852
• 单一同位素质量: 255.12324345
• SMILES: c1(nc2n(n1)c(cc(n2)C)C)c1nc(n[nH]1)C1CC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C12H13N7/c1-6-5-7(2)19-12(13-6)15-11(18-19)10-14-9(16-17-10)8-3-4-8/h5,8H,3-4H2,1-2H3,(H,14,16,17)
• InChIKey: KGJZNLBCPDWCSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.203489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3852565
• LogD (pH = 7.4): 2.0020092
• Log P: 2.393528
• 摩尔折射率: 103.6077 cm^3
• 极化性: 25.353285 Å^3
• 极化表面积: 84.65 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: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.57
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 2