1-cyclohexyl-5-[2-(2-methoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 739192
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nc(n(n1)C1CCCCC1)CCc1c(OC)cccc1)Cn1ncnc1
• Canonical SMILES: COc1ccccc1CCc1nc(nn1C1CCCCC1)Cn1cncn1
• InChI: InChI=1S/C20H26N6O/c1-27-18-10-6-5-7-16(18)11-12-20-23-19(13-25-15-21-14-22-25)24-26(20)17-8-3-2-4-9-17/h5-7,10,14-15,17H,2-4,8-9,11-13H2,1H3
• InChIKey: HWKATNKWQNWMCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-[2-(2-methoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-[2-(2-methoxyphenyl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-cyclohexyl-5-[2-(2-methoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3906243
• LogD (pH = 7.4): 3.390995
• Log P: 3.3909998
• 摩尔折射率: 127.5773 cm^3
• 极化性: 39.419346 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.32
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7