4-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-2,6-dimethoxyphenol

• ChemBase编号: 639412
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(nc(cc1C)C)CCn1c(c2cc(c(c(c2)OC)O)OC)ncc1
• Canonical SMILES: COc1cc(cc(c1O)OC)c1nccn1CCn1nc(cc1C)C
• InChI: InChI=1S/C18H22N4O3/c1-12-9-13(2)22(20-12)8-7-21-6-5-19-18(21)14-10-15(24-3)17(23)16(11-14)25-4/h5-6,9-11,23H,7-8H2,1-4H3
• InChIKey: MPTSIJGXYUWYPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-2,6-dimethoxyphenol
• IUPAC传统名: 4-{1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]imidazol-2-yl}-2,6-dimethoxyphenol
• 别名: 4-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.064032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4707679
• LogD (pH = 7.4): 2.0152202
• Log P: 2.0448267
• 摩尔折射率: 116.652 cm^3
• 极化性: 36.50387 Å^3
• 极化表面积: 74.33 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.49
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6