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

• ChemBase编号: 445200
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(n(cnc1c1ccccc1)Cc1cocc1)CCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCc1n(cnc1c1ccccc1)Cc1cocc1
• InChI: InChI=1S/C21H22N4O/c1-16-12-17(2)25(23-16)10-8-20-21(19-6-4-3-5-7-19)22-15-24(20)13-18-9-11-26-14-18/h3-7,9,11-12,14-15H,8,10,13H2,1-2H3
• InChIKey: NYEAEEPSJZBASU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(furan-3-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(furan-3-ylmethyl)-4-phenylimidazole
• 别名: 1-{2-[1-(3-furylmethyl)-4-phenyl-1H-imidazol-5-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): 2.9116447
• LogD (pH = 7.4): 3.4231954
• Log P: 3.4394717
• 摩尔折射率: 113.7998 cm^3
• 极化性: 39.775352 Å^3
• 极化表面积: 48.78 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: 0
• Log P: 3.25
• LOG S: -4.5
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 6