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

• ChemBase编号: 513126
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1(c(nnc1)CCc1c([nH]nc1C)C)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)n1cnnc1CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H19N5O/c1-11-16(12(2)20-19-11)8-9-17-21-18-10-22(17)15-6-4-14(5-7-15)13(3)23/h4-7,10H,8-9H2,1-3H3,(H,19,20)
• InChIKey: XBKZURQRJQSUNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.053574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3665102
• LogD (pH = 7.4): 1.370642
• Log P: 1.3706949
• 摩尔折射率: 101.8176 cm^3
• 极化性: 33.72068 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.37
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5