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

• ChemBase编号: 653495
• 分子式: C12H11ClN4S
• 平均质量: 278.76054
• 单一同位素质量: 278.03929505
• SMILES: c1(c2sc(cc2)Cl)n(ccn1)CCc1nc[nH]c1
• Canonical SMILES: Clc1ccc(s1)c1nccn1CCc1c[nH]cn1
• InChI: InChI=1S/C12H11ClN4S/c13-11-2-1-10(18-11)12-15-4-6-17(12)5-3-9-7-14-8-16-9/h1-2,4,6-8H,3,5H2,(H,14,16)
• InChIKey: YLHJDQGNUYZIPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434389
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4715708
• LogD (pH = 7.4): 2.4996467
• Log P: 2.5748985
• 摩尔折射率: 81.6103 cm^3
• 极化性: 27.958212 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.74
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4