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

• ChemBase编号: 474589
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c1(n(ccn1)CCSc1n(ccn1)C)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nccn1CCSc1nccn1C
• InChI: InChI=1S/C16H19N5S/c1-3-13-4-5-14(19-12-13)15-17-7-9-21(15)10-11-22-16-18-6-8-20(16)2/h4-9,12H,3,10-11H2,1-2H3
• InChIKey: QGABRUBSHVKBCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-(1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)pyridine
• IUPAC传统名: 5-ethyl-2-(1-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}imidazol-2-yl)pyridine
• 别名: 5-ethyl-2-(1-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-imidazol-2-yl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0099804
• LogD (pH = 7.4): 3.1861992
• Log P: 3.1890986
• 摩尔折射率: 100.5003 cm^3
• 极化性: 34.962395 Å^3
• 极化表面积: 48.53 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: 2.58
• LOG S: -3.69
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6