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

• ChemBase编号: 607370
• 分子式: C13H15N5S
• 平均质量: 273.3567
• 单一同位素质量: 273.10481651
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCn1nnc(c1)C
• Canonical SMILES: Cc1nnn(c1)CCn1ccnc1c1sccc1C
• InChI: InChI=1S/C13H15N5S/c1-10-3-8-19-12(10)13-14-4-5-17(13)6-7-18-9-11(2)15-16-18/h3-5,8-9H,6-7H2,1-2H3
• InChIKey: WIUZKIMKYWPUKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1044078
• LogD (pH = 7.4): 2.3687973
• Log P: 2.3738668
• 摩尔折射率: 96.8831 cm^3
• 极化性: 28.65159 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: 1.73
• LOG S: -2.67
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4