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

• ChemBase编号: 571783
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1(nc(c(c1C)C)C)Cc1n(c2cc(C(=O)C)ccc2)cnn1
• Canonical SMILES: CC(=O)c1cccc(c1)n1cnnc1Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H19N5O/c1-11-12(2)20-22(13(11)3)9-17-19-18-10-21(17)16-7-5-6-15(8-16)14(4)23/h5-8,10H,9H2,1-4H3
• InChIKey: REOKCJNLCWBBHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.077564
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4009638
• LogD (pH = 7.4): 1.4034272
• Log P: 1.4034587
• 摩尔折射率: 112.2508 cm^3
• 极化性: 33.71787 Å^3
• 极化表面积: 65.6 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: 0
• Log P: 2.5
• LOG S: -3.59
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4