1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-phenyl-5-(thiophen-3-yl)-1H-imidazole

• ChemBase编号: 651525
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: n1(c(c(nc1)c1ccccc1)c1cscc1)Cc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1Cn1cnc(c1c1cscc1)c1ccccc1
• InChI: InChI=1S/C20H20N4OS/c1-25-9-8-23-14-21-11-18(23)12-24-15-22-19(16-5-3-2-4-6-16)20(24)17-7-10-26-13-17/h2-7,10-11,13-15H,8-9,12H2,1H3
• InChIKey: BSBVQZDXPXYMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-phenyl-5-(thiophen-3-yl)-1H-imidazole
• IUPAC传统名: 1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-phenyl-5-(thiophen-3-yl)imidazole
• 别名: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-phenyl-5-(3-thienyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4470978
• LogD (pH = 7.4): 3.079128
• Log P: 3.1619008
• 摩尔折射率: 104.1783 cm^3
• 极化性: 42.021297 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.13
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 7