5-(5-chlorothiophen-2-yl)-1-[2-(1H-imidazol-1-yl)ethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 663844
• 分子式: C18H15ClN4S
• 平均质量: 354.8565
• 单一同位素质量: 354.07059518
• SMILES: c1(c2sc(cc2)Cl)c(ncn1CCn1cncc1)c1ccccc1
• Canonical SMILES: Clc1ccc(s1)c1n(cnc1c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C18H15ClN4S/c19-16-7-6-15(24-16)18-17(14-4-2-1-3-5-14)21-13-23(18)11-10-22-9-8-20-12-22/h1-9,12-13H,10-11H2
• InChIKey: DEUPURCFCRLVNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chlorothiophen-2-yl)-1-[2-(1H-imidazol-1-yl)ethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(5-chlorothiophen-2-yl)-1-[2-(imidazol-1-yl)ethyl]-4-phenylimidazole
• 别名: 5-(5-chloro-2-thienyl)-1-[2-(1H-imidazol-1-yl)ethyl]-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5011063
• LogD (pH = 7.4): 4.0643344
• Log P: 4.1328697
• 摩尔折射率: 96.4825 cm^3
• 极化性: 39.559155 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: 3.9
• LOG S: -5.12
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5