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

• ChemBase编号: 682556
• 分子式: C15H20N6S
• 平均质量: 316.4245
• 单一同位素质量: 316.14701567
• SMILES: c1(c2n(ccn2)CCSc2n(ccn2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nccn1CCSc1nccn1C)C
• InChI: InChI=1S/C15H20N6S/c1-4-12-18-11(2)13(19-12)14-16-6-8-21(14)9-10-22-15-17-5-7-20(15)3/h5-8H,4,9-10H2,1-3H3,(H,18,19)
• InChIKey: APSNUDLXOZFUDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.542107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8875386
• LogD (pH = 7.4): 1.7909595
• Log P: 1.8194326
• 摩尔折射率: 99.8784 cm^3
• 极化性: 34.42558 Å^3
• 极化表面积: 64.32 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: 1
• Log P: 2.01
• LOG S: -3.22
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6