1-(4-acetylphenyl)-3-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]urea

• ChemBase编号: 827884
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(ncnn1C)C(NC(=O)Nc1ccc(C(=O)C)cc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C17H23N5O2/c1-11(2)9-15(16-18-10-19-22(16)4)21-17(24)20-14-7-5-13(6-8-14)12(3)23/h5-8,10-11,15H,9H2,1-4H3,(H2,20,21,24)
• InChIKey: VQCJDBNXXYMRJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetylphenyl)-3-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]urea
• IUPAC传统名: 1-(4-acetylphenyl)-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea
• 别名: N-(4-acetylphenyl)-N'-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]urea

理论计算性质

JChem

• Acid pKa: 12.951629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0205476
• LogD (pH = 7.4): 2.020587
• Log P: 2.0205886
• 摩尔折射率: 105.0818 cm^3
• 极化性: 34.739895 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.36
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6