4-{3-[2-(2-methoxyphenyl)-1H-imidazol-1-yl]propyl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 848605
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c2c(OC)cccc2)n(ccn1)CCCc1c([nH]nc1C)C
• Canonical SMILES: COc1ccccc1c1nccn1CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H22N4O/c1-13-15(14(2)21-20-13)8-6-11-22-12-10-19-18(22)16-7-4-5-9-17(16)23-3/h4-5,7,9-10,12H,6,8,11H2,1-3H3,(H,20,21)
• InChIKey: SHDIZDCDBOKCLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.407288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5946531
• LogD (pH = 7.4): 3.0270603
• Log P: 3.0383694
• 摩尔折射率: 102.8715 cm^3
• 极化性: 35.225163 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 2.87
• LOG S: -3.92
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6