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

• ChemBase编号: 777304
• 分子式: C18H16N4S
• 平均质量: 320.41144
• 单一同位素质量: 320.10956753
• SMILES: c1(c2n(ccn2)CCn2cncc2)sc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(s1)c1nccn1CCn1cncc1
• InChI: InChI=1S/C18H16N4S/c1-2-4-15(5-3-1)16-6-7-17(23-16)18-20-9-11-22(18)13-12-21-10-8-19-14-21/h1-11,14H,12-13H2
• InChIKey: QQVMOMGAVSDSCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6363854
• LogD (pH = 7.4): 3.3592417
• Log P: 3.4312284
• 摩尔折射率: 102.7618 cm^3
• 极化性: 36.990112 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: 2.89
• LOG S: -4.0
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5