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

• ChemBase编号: 496577
• 分子式: C13H13ClN4S2
• 平均质量: 324.85212
• 单一同位素质量: 324.02701612
• SMILES: c1(c2sc(cc2)Cl)n(ccn1)CCSc1n(ccn1)C
• Canonical SMILES: Clc1ccc(s1)c1nccn1CCSc1nccn1C
• InChI: InChI=1S/C13H13ClN4S2/c1-17-6-4-16-13(17)19-9-8-18-7-5-15-12(18)10-2-3-11(14)20-10/h2-7H,8-9H2,1H3
• InChIKey: FVLHRJAKMBOLOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.176226
• LogD (pH = 7.4): 3.602512
• Log P: 3.6101193
• 摩尔折射率: 94.2416 cm^3
• 极化性: 32.85994 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.23
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5