1-cyclohexyl-3-(oxolan-3-yl)-5-(2H-1,2,3-triazol-2-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 569314
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(nc(nn1C1CCCCC1)C1COCC1)Cn1nccn1
• Canonical SMILES: C1CCC(CC1)n1nc(nc1Cn1nccn1)C1COCC1
• InChI: InChI=1S/C15H22N6O/c1-2-4-13(5-3-1)21-14(10-20-16-7-8-17-20)18-15(19-21)12-6-9-22-11-12/h7-8,12-13H,1-6,9-11H2
• InChIKey: ULXGRGQIDJWVSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(oxolan-3-yl)-5-(2H-1,2,3-triazol-2-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-3-(oxolan-3-yl)-5-(1,2,3-triazol-2-ylmethyl)-1,2,4-triazole
• 别名: 2-{[1-cyclohexyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-2H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.629759
• LogD (pH = 7.4): 1.6298018
• Log P: 1.6298023
• 摩尔折射率: 105.5414 cm^3
• 极化性: 31.060577 Å^3
• 极化表面积: 70.65 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: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.39
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 4