5-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidine

• ChemBase编号: 704789
• 分子式: C13H15N7
• 平均质量: 269.3051
• 单一同位素质量: 269.13889352
• SMILES: c1(nnn(c1)CCc1c([nH]nc1C)C)c1cncnc1
• Canonical SMILES: Cc1[nH]nc(c1CCn1nnc(c1)c1cncnc1)C
• InChI: InChI=1S/C13H15N7/c1-9-12(10(2)17-16-9)3-4-20-7-13(18-19-20)11-5-14-8-15-6-11/h5-8H,3-4H2,1-2H3,(H,16,17)
• InChIKey: HPEMIEGYWKHZQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidine
• IUPAC传统名: 5-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,3-triazol-4-yl}pyrimidine
• 别名: 5-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 16.175821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7744158
• LogD (pH = 7.4): 0.7779993
• Log P: 0.7780452
• 摩尔折射率: 87.5431 cm^3
• 极化性: 28.884047 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.67
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4