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

• ChemBase编号: 512514
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c2c(c(OC)ccc2)OC)n(ccn1)CCCn1nc(cc1C)C
• Canonical SMILES: COc1c(OC)cccc1c1nccn1CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H24N4O2/c1-14-13-15(2)23(21-14)11-6-10-22-12-9-20-19(22)16-7-5-8-17(24-3)18(16)25-4/h5,7-9,12-13H,6,10-11H2,1-4H3
• InChIKey: WVKONJPMXHAHCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9879032
• LogD (pH = 7.4): 2.398089
• Log P: 2.4083517
• 摩尔折射率: 119.5365 cm^3
• 极化性: 37.737167 Å^3
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.99
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 7