2-{2-[2-(5-phenylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}pyrazine

• ChemBase编号: 739185
• 分子式: C19H16N4S
• 平均质量: 332.42214
• 单一同位素质量: 332.10956753
• SMILES: c1(c2n(ccn2)CCc2nccnc2)sc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(s1)c1nccn1CCc1cnccn1
• InChI: InChI=1S/C19H16N4S/c1-2-4-15(5-3-1)17-6-7-18(24-17)19-22-11-13-23(19)12-8-16-14-20-9-10-21-16/h1-7,9-11,13-14H,8,12H2
• InChIKey: SQFFIVUPMRCFRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8648827
• LogD (pH = 7.4): 3.126911
• Log P: 3.1319144
• 摩尔折射率: 105.2973 cm^3
• 极化性: 38.390327 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.94
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5