1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4-(3-methylthiophen-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 641490
• 分子式: C18H17N5S
• 平均质量: 335.42608
• 单一同位素质量: 335.12046657
• SMILES: c1(nnn(c1)C(Cn1cncc1)c1ccccc1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nnn(c1)C(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C18H17N5S/c1-14-7-10-24-18(14)16-11-23(21-20-16)17(12-22-9-8-19-13-22)15-5-3-2-4-6-15/h2-11,13,17H,12H2,1H3
• InChIKey: VLSSCTGKLDYBSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4-(3-methylthiophen-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[2-(imidazol-1-yl)-1-phenylethyl]-4-(3-methylthiophen-2-yl)-1,2,3-triazole
• 别名: 1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4-(3-methyl-2-thienyl)-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): 3.5042214
• LogD (pH = 7.4): 3.9686623
• Log P: 4.0350423
• 摩尔折射率: 106.237 cm^3
• 极化性: 37.16149 Å^3
• 极化表面积: 48.53 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: 3.12
• LOG S: -4.31
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5