1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-(furan-2-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 449902
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(c(ncn1CCn1nc(cc1C)C)c1ccccc1)c1occc1
• Canonical SMILES: Cc1nn(c(c1)C)CCn1cnc(c1c1ccco1)c1ccccc1
• InChI: InChI=1S/C20H20N4O/c1-15-13-16(2)24(22-15)11-10-23-14-21-19(17-7-4-3-5-8-17)20(23)18-9-6-12-25-18/h3-9,12-14H,10-11H2,1-2H3
• InChIKey: PAEIUECFDLCYNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-(furan-2-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-(furan-2-yl)-4-phenylimidazole
• 别名: 1-{2-[5-(2-furyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.248085
• LogD (pH = 7.4): 3.2988234
• Log P: 3.299513
• 摩尔折射率: 108.8119 cm^3
• 极化性: 39.41583 Å^3
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.6
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 5