4-{4-ethoxy-3-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]phenyl}-4H-1,2,4-triazole

• ChemBase编号: 784477
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c1(n(c2cc(n3cnnc3)ccc2OCC)ccn1)c1c(ccs1)C
• Canonical SMILES: CCOc1ccc(cc1n1ccnc1c1sccc1C)n1cnnc1
• InChI: InChI=1S/C18H17N5OS/c1-3-24-16-5-4-14(22-11-20-21-12-22)10-15(16)23-8-7-19-18(23)17-13(2)6-9-25-17/h4-12H,3H2,1-2H3
• InChIKey: FRDSAJMWJQENOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-ethoxy-3-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]phenyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-{4-ethoxy-3-[2-(3-methylthiophen-2-yl)imidazol-1-yl]phenyl}-1,2,4-triazole
• 别名: 4-{4-ethoxy-3-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]phenyl}-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9016685
• LogD (pH = 7.4): 3.0512264
• Log P: 3.0535996
• 摩尔折射率: 130.4155 cm^3
• 极化性: 38.66825 Å^3
• 极化表面积: 57.76 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: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -5.21
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5