1,5-dimethyl-4-{[2-(1-phenylethyl)-1H-imidazol-1-yl]methyl}-1H-pyrazole

• ChemBase编号: 764041
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: c1(c(n(nc1)C)C)Cn1c(ncc1)C(c1ccccc1)C
• Canonical SMILES: CC(c1nccn1Cc1cnn(c1C)C)c1ccccc1
• InChI: InChI=1S/C17H20N4/c1-13(15-7-5-4-6-8-15)17-18-9-10-21(17)12-16-11-19-20(3)14(16)2/h4-11,13H,12H2,1-3H3
• InChIKey: REEGUIHELVJGDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[2-(1-phenylethyl)-1H-imidazol-1-yl]methyl}-1H-pyrazole
• IUPAC传统名: 1,5-dimethyl-4-{[2-(1-phenylethyl)imidazol-1-yl]methyl}pyrazole
• 别名: 1,5-dimethyl-4-{[2-(1-phenylethyl)-1H-imidazol-1-yl]methyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0571404
• LogD (pH = 7.4): 2.8523452
• Log P: 2.9307373
• 摩尔折射率: 96.3123 cm^3
• 极化性: 32.03042 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.41
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4