5-(1-ethyl-1H-imidazol-2-yl)-1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4-phenyl-1H-imidazole

• ChemBase编号: 465328
• 分子式: C20H22N6S
• 平均质量: 378.49388
• 单一同位素质量: 378.16266573
• SMILES: c1(c2n(ccn2)CC)c(ncn1CCSc1n(ccn1)C)c1ccccc1
• Canonical SMILES: CCn1ccnc1c1n(CCSc2nccn2C)cnc1c1ccccc1
• InChI: InChI=1S/C20H22N6S/c1-3-25-12-10-21-19(25)18-17(16-7-5-4-6-8-16)23-15-26(18)13-14-27-20-22-9-11-24(20)2/h4-12,15H,3,13-14H2,1-2H3
• InChIKey: IAZAVAQAMPUQEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9938052
• LogD (pH = 7.4): 3.4693232
• Log P: 3.4780216
• 摩尔折射率: 120.6288 cm^3
• 极化性: 43.643246 Å^3
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.58
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 7