1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3,4-dimethylphenyl)-1H-imidazole

• ChemBase编号: 618388
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: c1(c(nn(c1)C)C)Cn1c(ncc1)c1cc(c(cc1)C)C
• Canonical SMILES: Cn1cc(c(n1)C)Cn1ccnc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C17H20N4/c1-12-5-6-15(9-13(12)2)17-18-7-8-21(17)11-16-10-20(4)19-14(16)3/h5-10H,11H2,1-4H3
• InChIKey: HPCYXQKOMPHYDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3,4-dimethylphenyl)-1H-imidazole
• IUPAC传统名: 2-(3,4-dimethylphenyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]imidazole
• 别名: 4-{[2-(3,4-dimethylphenyl)-1H-imidazol-1-yl]methyl}-1,3-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8139555
• LogD (pH = 7.4): 3.3920429
• Log P: 3.4137683
• 摩尔折射率: 107.201 cm^3
• 极化性: 32.636658 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.47
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 3