2-(4-methoxy-2,5-dimethylphenyl)-1-[3-(1H-pyrazol-1-yl)propyl]-1H-imidazole

• ChemBase编号: 628028
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c2cc(c(cc2C)OC)C)n(ccn1)CCCn1nccc1
• Canonical SMILES: COc1cc(C)c(cc1C)c1nccn1CCCn1cccn1
• InChI: InChI=1S/C18H22N4O/c1-14-13-17(23-3)15(2)12-16(14)18-19-7-11-21(18)8-5-10-22-9-4-6-20-22/h4,6-7,9,11-13H,5,8,10H2,1-3H3
• InChIKey: LDNGSOZSXPXZRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-2,5-dimethylphenyl)-1-[3-(1H-pyrazol-1-yl)propyl]-1H-imidazole
• IUPAC传统名: 2-(4-methoxy-2,5-dimethylphenyl)-1-[3-(pyrazol-1-yl)propyl]imidazole
• 别名: 1-{3-[2-(4-methoxy-2,5-dimethylphenyl)-1H-imidazol-1-yl]propyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6273603
• LogD (pH = 7.4): 3.2367928
• Log P: 3.2619343
• 摩尔折射率: 113.4145 cm^3
• 极化性: 35.22102 Å^3
• 极化表面积: 44.87 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: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.08
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 6