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

• ChemBase编号: 611269
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c1(n2c(nnc2)CCc2c(O)cccc2)n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)n1cnnc1CCc1ccccc1O)C
• InChI: InChI=1S/C15H17N5O/c1-11-9-15(19(2)18-11)20-10-16-17-14(20)8-7-12-5-3-4-6-13(12)21/h3-6,9-10,21H,7-8H2,1-2H3
• InChIKey: SYPSXADGGIDNSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.22543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5133044
• LogD (pH = 7.4): 1.522121
• Log P: 1.5228878
• 摩尔折射率: 102.7153 cm^3
• 极化性: 29.916895 Å^3
• 极化表面积: 68.76 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: 1.44
• LOG S: -1.92
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 4