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

• ChemBase编号: 503328
• 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)c1cc(C(=O)C)ccc1
• Canonical SMILES: CC(=O)c1cccc(c1)n1cnnc1CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H19N5O/c1-11-16(12(2)20-19-11)7-8-17-21-18-10-22(17)15-6-4-5-14(9-15)13(3)23/h4-6,9-10H,7-8H2,1-3H3,(H,19,20)
• InChIKey: XRCRJOSCTQUMDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{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-(3-{3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-4-yl}phenyl)ethanone
• 别名: 1-(3-{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: 15.867356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3665104
• LogD (pH = 7.4): 1.370642
• Log P: 1.3706949
• 摩尔折射率: 101.8176 cm^3
• 极化性: 33.720455 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