1-cyclohexyl-5-(2,6-difluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 675538
• 分子式: C17H18F2N6
• 平均质量: 344.3618264
• 单一同位素质量: 344.15610105
• SMILES: c1(n(nc(n1)Cn1ncnc1)C1CCCCC1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1c1nc(nn1C1CCCCC1)Cn1cncn1)F
• InChI: InChI=1S/C17H18F2N6/c18-13-7-4-8-14(19)16(13)17-22-15(9-24-11-20-10-21-24)23-25(17)12-5-2-1-3-6-12/h4,7-8,10-12H,1-3,5-6,9H2
• InChIKey: CHOILWBVDGWMQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-(2,6-difluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-(2,6-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-cyclohexyl-5-(2,6-difluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-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): 3.497793
• LogD (pH = 7.4): 3.4980056
• Log P: 3.4980085
• 摩尔折射率: 122.8849 cm^3
• 极化性: 33.452854 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.63
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4