5-(1-methyl-1H-imidazol-2-yl)-1-[2-(3-methylthiophen-2-yl)ethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 788369
• 分子式: C20H20N4S
• 平均质量: 348.4646
• 单一同位素质量: 348.14086766
• SMILES: c1(c2n(ccn2)C)c(ncn1CCc1c(ccs1)C)c1ccccc1
• Canonical SMILES: Cn1ccnc1c1n(cnc1c1ccccc1)CCc1sccc1C
• InChI: InChI=1S/C20H20N4S/c1-15-9-13-25-17(15)8-11-24-14-22-18(16-6-4-3-5-7-16)19(24)20-21-10-12-23(20)2/h3-7,9-10,12-14H,8,11H2,1-2H3
• InChIKey: DNMUDCIXWMOXKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methyl-1H-imidazol-2-yl)-1-[2-(3-methylthiophen-2-yl)ethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(1-methylimidazol-2-yl)-1-[2-(3-methylthiophen-2-yl)ethyl]-4-phenylimidazole
• 别名: 1-methyl-3'-[2-(3-methyl-2-thienyl)ethyl]-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2835355
• LogD (pH = 7.4): 4.5948257
• Log P: 4.600942
• 摩尔折射率: 112.9134 cm^3
• 极化性: 40.493793 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.07
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5