1-{2-[2-(cyclohex-3-en-1-yl)-1H-imidazol-1-yl]ethyl}-3,5-dimethyl-1H-1,2,4-triazole

• ChemBase编号: 794134
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: n1c(n(nc1C)CCn1c(ncc1)C1CC=CCC1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCn1ccnc1C1CCC=CC1
• InChI: InChI=1S/C15H21N5/c1-12-17-13(2)20(18-12)11-10-19-9-8-16-15(19)14-6-4-3-5-7-14/h3-4,8-9,14H,5-7,10-11H2,1-2H3
• InChIKey: BKUZGWHCTCDJLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(cyclohex-3-en-1-yl)-1H-imidazol-1-yl]ethyl}-3,5-dimethyl-1H-1,2,4-triazole
• IUPAC传统名: 1-{2-[2-(cyclohex-3-en-1-yl)imidazol-1-yl]ethyl}-3,5-dimethyl-1,2,4-triazole
• 别名: 1-[2-(2-cyclohex-3-en-1-yl-1H-imidazol-1-yl)ethyl]-3,5-dimethyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1287813
• LogD (pH = 7.4): 2.0191467
• Log P: 2.1530268
• 摩尔折射率: 91.9006 cm^3
• 极化性: 29.709566 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.33
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4