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

• ChemBase编号: 697298
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: c1(n(ncn1)CC1CCCCC1)Cn1cnnc1
• Canonical SMILES: C1CCC(CC1)Cn1ncnc1Cn1cnnc1
• InChI: InChI=1S/C12H18N6/c1-2-4-11(5-3-1)6-18-12(13-8-16-18)7-17-9-14-15-10-17/h8-11H,1-7H2
• InChIKey: RWNBYTYXHSRTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-(4H-1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(cyclohexylmethyl)-5-(1,2,4-triazol-4-ylmethyl)-1,2,4-triazole
• 别名: 1-(cyclohexylmethyl)-5-(4H-1,2,4-triazol-4-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): 0.77078706
• LogD (pH = 7.4): 0.77125746
• Log P: 0.7712635
• 摩尔折射率: 81.8878 cm^3
• 极化性: 25.647615 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: 1.04
• LOG S: -1.89
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4