1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(3-methylthiophen-2-yl)-1H-imidazole

• ChemBase编号: 524238
• 分子式: C19H18N4S
• 平均质量: 334.43802
• 单一同位素质量: 334.1252176
• SMILES: c1(n(C(Cn2cncc2)c2ccccc2)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1C(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C19H18N4S/c1-15-7-12-24-18(15)19-21-9-11-23(19)17(13-22-10-8-20-14-22)16-5-3-2-4-6-16/h2-12,14,17H,13H2,1H3
• InChIKey: JEOHLYIHSYTEOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(3-methylthiophen-2-yl)-1H-imidazole
• IUPAC传统名: 1-[2-(imidazol-1-yl)-1-phenylethyl]-2-(3-methylthiophen-2-yl)imidazole
• 别名: 1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(3-methyl-2-thienyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3101315
• LogD (pH = 7.4): 4.014117
• Log P: 4.0849586
• 摩尔折射率: 107.1655 cm^3
• 极化性: 37.35832 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.23
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5