1-(3-{3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4H-1,2,4-triazol-4-yl}phenyl)ethan-1-one

• ChemBase编号: 421965
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1(c(Cc2c([nH]nc2C)C)nnc1)c1cc(C(=O)C)ccc1
• Canonical SMILES: CC(=O)c1cccc(c1)n1cnnc1Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H17N5O/c1-10-15(11(2)19-18-10)8-16-20-17-9-21(16)14-6-4-5-13(7-14)12(3)22/h4-7,9H,8H2,1-3H3,(H,18,19)
• InChIKey: URIYVVHIXSLSKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4H-1,2,4-triazol-4-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazol-4-yl}phenyl)ethanone
• 别名: 1-(3-{3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4H-1,2,4-triazol-4-yl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.346809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92263687
• LogD (pH = 7.4): 0.92608213
• Log P: 0.9261262
• 摩尔折射率: 97.2166 cm^3
• 极化性: 31.954983 Å^3
• 极化表面积: 76.46 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: 1.82
• LOG S: -2.91
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4