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

• ChemBase编号: 851667
• 分子式: C17H15N5S
• 平均质量: 321.3995
• 单一同位素质量: 321.10481651
• SMILES: c1(n(Cc2c(n3ncnc3)cccc2)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1Cc1ccccc1n1cncn1
• InChI: InChI=1S/C17H15N5S/c1-13-6-9-23-16(13)17-19-7-8-21(17)10-14-4-2-3-5-15(14)22-12-18-11-20-22/h2-9,11-12H,10H2,1H3
• InChIKey: HZWPOEJAIQEPDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2583396
• LogD (pH = 7.4): 3.5127697
• Log P: 3.5175636
• 摩尔折射率: 103.0906 cm^3
• 极化性: 35.379307 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.64
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4