1-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 712275
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(n(ncn1)C1CCCCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1ncnn1C1CCCCC1
• InChI: InChI=1S/C17H23N3O2/c1-21-15-9-8-13(10-16(15)22-2)11-17-18-12-19-20(17)14-6-4-3-5-7-14/h8-10,12,14H,3-7,11H2,1-2H3
• InChIKey: HJUFIOVXLFCBCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole
• 别名: 1-cyclohexyl-5-(3,4-dimethoxybenzyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1555336
• LogD (pH = 7.4): 3.1559138
• Log P: 3.1559188
• 摩尔折射率: 97.2387 cm^3
• 极化性: 32.884518 Å^3
• 极化表面积: 49.17 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: 2.96
• LOG S: -3.93
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5