1-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 749427
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: n1n(cc(n1)CC1=C(CCCC1(C)C)C)Cc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1Cn1nnc(c1)CC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C18H27N5/c1-5-22-13-19-10-16(22)12-23-11-15(20-21-23)9-17-14(2)7-6-8-18(17,3)4/h10-11,13H,5-9,12H2,1-4H3
• InChIKey: GEOYENGZCBXDBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[(3-ethylimidazol-4-yl)methyl]-4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1,2,3-triazole
• 别名: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-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): 2.462721
• LogD (pH = 7.4): 2.9269917
• Log P: 2.9850402
• 摩尔折射率: 104.9331 cm^3
• 极化性: 35.471844 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: 3.86
• LOG S: -4.78
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5