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

• ChemBase编号: 338685
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c2c(cc(cc2)OC)OC)n(ccn1)CCc1c([nH]nc1C)C
• Canonical SMILES: COc1ccc(c(c1)OC)c1nccn1CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H22N4O2/c1-12-15(13(2)21-20-12)7-9-22-10-8-19-18(22)16-6-5-14(23-3)11-17(16)24-4/h5-6,8,10-11H,7,9H2,1-4H3,(H,20,21)
• InChIKey: FZBKJEHDGRKTEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.23295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9709771
• LogD (pH = 7.4): 2.4237504
• Log P: 2.4361293
• 摩尔折射率: 104.7337 cm^3
• 极化性: 35.89258 Å^3
• 极化表面积: 64.96 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.71
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6