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

• ChemBase编号: 509156
• 分子式: C19H18N4S
• 平均质量: 334.43802
• 单一同位素质量: 334.1252176
• SMILES: c1(c2c(ncn2CCc2sccc2)c2ccccc2)nc([nH]c1)C
• Canonical SMILES: Cc1[nH]cc(n1)c1n(cnc1c1ccccc1)CCc1cccs1
• InChI: InChI=1S/C19H18N4S/c1-14-20-12-17(22-14)19-18(15-6-3-2-4-7-15)21-13-23(19)10-9-16-8-5-11-24-16/h2-8,11-13H,9-10H2,1H3,(H,20,22)
• InChIKey: KMLHGZGYQTUDFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1-[2-(thiophen-2-yl)ethyl]-1H-imidazole
• IUPAC传统名: 5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1-[2-(thiophen-2-yl)ethyl]imidazole
• 别名: 2-methyl-5'-phenyl-3'-[2-(2-thienyl)ethyl]-1H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.657043
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3206837
• LogD (pH = 7.4): 3.9752493
• Log P: 3.9952147
• 摩尔折射率: 97.0788 cm^3
• 极化性: 39.44474 Å^3
• 极化表面积: 46.5 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: 1
• Log P: 4.0
• LOG S: -5.06
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5