4-(cyclohex-3-en-1-yl)-1-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1H-1,2,3-triazole

• ChemBase编号: 564044
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n1nn(cc1C1CC=CCC1)CCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCn1nnc(c1)C1CCC=CC1
• InChI: InChI=1S/C16H23N5/c1-2-16-17-9-12-20(16)10-6-11-21-13-15(18-19-21)14-7-4-3-5-8-14/h3-4,9,12-14H,2,5-8,10-11H2,1H3
• InChIKey: SAEUNFLWXZEHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohex-3-en-1-yl)-1-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(cyclohex-3-en-1-yl)-1-[3-(2-ethylimidazol-1-yl)propyl]-1,2,3-triazole
• 别名: 4-cyclohex-3-en-1-yl-1-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1H-1,2,3-triazole

理论计算性质

JChem

• Log P: 2.693668
• 摩尔折射率: 96.1022 cm^3
• 极化性: 31.637163 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.699205
• LogD (pH = 7.4): 2.495671

Provided by Chembridge

• Log P: 2.27
• LOG S: -3.22
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0