5-{1-[2-(4-methoxy-2,5-dimethylphenyl)-1H-imidazol-1-yl]ethyl}-2-methylpyridine

• ChemBase编号: 850209
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(n(C(c2cnc(cc2)C)C)ccn1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nccn1C(c1ccc(nc1)C)C
• InChI: InChI=1S/C20H23N3O/c1-13-11-19(24-5)14(2)10-18(13)20-21-8-9-23(20)16(4)17-7-6-15(3)22-12-17/h6-12,16H,1-5H3
• InChIKey: OVINYAJGQBUUAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(4-methoxy-2,5-dimethylphenyl)-1H-imidazol-1-yl]ethyl}-2-methylpyridine
• IUPAC传统名: 5-{1-[2-(4-methoxy-2,5-dimethylphenyl)imidazol-1-yl]ethyl}-2-methylpyridine
• 别名: 5-{1-[2-(4-methoxy-2,5-dimethylphenyl)-1H-imidazol-1-yl]ethyl}-2-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9563577
• LogD (pH = 7.4): 3.993794
• Log P: 4.0271397
• 摩尔折射率: 107.0227 cm^3
• 极化性: 37.537487 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.39
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4