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

• ChemBase编号: 563981
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c(n[nH]c1C1CCCCC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]c(n1)C1CCCCC1
• InChI: InChI=1S/C16H21N3O2/c1-20-12-8-9-13(14(10-12)21-2)16-17-15(18-19-16)11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3,(H,17,18,19)
• InChIKey: DKUVJIRSVMIOBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.580911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7845438
• LogD (pH = 7.4): 3.781884
• Log P: 3.7846584
• 摩尔折射率: 92.8999 cm^3
• 极化性: 31.803726 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.33
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4