1-[2-(1H-imidazol-1-yl)ethyl]-4-(2-methoxynaphthalen-1-yl)-1H-1,2,3-triazole

• ChemBase编号: 383848
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(nnn(c1)CCn1cncc1)c1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1c1nnn(c1)CCn1cncc1)cccc2
• InChI: InChI=1S/C18H17N5O/c1-24-17-7-6-14-4-2-3-5-15(14)18(17)16-12-23(21-20-16)11-10-22-9-8-19-13-22/h2-9,12-13H,10-11H2,1H3
• InChIKey: KILICZIUMCQDMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-1-yl)ethyl]-4-(2-methoxynaphthalen-1-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[2-(imidazol-1-yl)ethyl]-4-(2-methoxynaphthalen-1-yl)-1,2,3-triazole
• 别名: 1-[2-(1H-imidazol-1-yl)ethyl]-4-(2-methoxy-1-naphthyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2606394
• LogD (pH = 7.4): 2.725017
• Log P: 2.7920382
• 摩尔折射率: 102.9365 cm^3
• 极化性: 37.209423 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: 2.15
• LOG S: -3.37
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5