1-(cyclohexylmethyl)-3-methyl-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 792828
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: c1(n(nc(n1)C)CC1CCCCC1)Cn1nncc1
• Canonical SMILES: Cc1nc(n(n1)CC1CCCCC1)Cn1ccnn1
• InChI: InChI=1S/C13H20N6/c1-11-15-13(10-18-8-7-14-17-18)19(16-11)9-12-5-3-2-4-6-12/h7-8,12H,2-6,9-10H2,1H3
• InChIKey: BPKQVWMUZMXEQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.930793
• LogD (pH = 7.4): 1.9309261
• Log P: 1.9309278
• 摩尔折射率: 95.7049 cm^3
• 极化性: 27.401178 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 1.77
• LOG S: -2.61
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4