4-(1H-imidazol-2-yl)-1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H-1,2,3-triazole

• ChemBase编号: 631140
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(nnn(c1)C(c1cc2c(cc1)CCCC2)C)c1ncc[nH]1
• Canonical SMILES: CC(n1nnc(c1)c1ncc[nH]1)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C17H19N5/c1-12(14-7-6-13-4-2-3-5-15(13)10-14)22-11-16(20-21-22)17-18-8-9-19-17/h6-12H,2-5H2,1H3,(H,18,19)
• InChIKey: NFJWKGKOYKDJBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-yl)-1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(1H-imidazol-2-yl)-1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,2,3-triazole
• 别名: 4-(1H-imidazol-2-yl)-1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 10.962706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.815197
• LogD (pH = 7.4): 3.9042766
• Log P: 3.905683
• 摩尔折射率: 107.5164 cm^3
• 极化性: 33.03546 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.97
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3