1-[(4-methylphenyl)methyl]-4-(thiophen-2-yl)-1H-imidazole

• ChemBase编号: 2735
• 分子式: C15H14N2S
• 平均质量: 254.35006
• 单一同位素质量: 254.08776946
• SMILES: s1c(ccc1)c1ncn(c1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Cn1cnc(c1)c1cccs1
• InChI: InChI=1S/C15H14N2S/c1-12-4-6-13(7-5-12)9-17-10-14(16-11-17)15-3-2-8-18-15/h2-8,10-11H,9H2,1H3
• InChIKey: UMOFOLLUKPBVQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-(thiophen-2-yl)-1H-imidazole
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-(thiophen-2-yl)imidazole
• 别名: 4-(2-Thienyl)-1-(4-Methylbenzyl)-1h-Imidazole

登记号

• PubChem SID: 46505226; 160966184
• PubChem CID: 446185

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.890824
• LogD (pH = 7.4): 4.1223593
• Log P: 4.12657
• 摩尔折射率: 75.2174 cm^3
• 极化性: 29.916409 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.21
• LOG S: -3.5
• 溶解度: 7.98e-02 g/l

详细说明

DrugBank - DB03030

Drug information: experimental