1-[(3-methylphenyl)methyl]-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase编号: 528166
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: n1(c(ncn1)CCCn1ncnc1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1ncnc1CCCn1cncn1
• InChI: InChI=1S/C15H18N6/c1-13-4-2-5-14(8-13)9-21-15(17-11-19-21)6-3-7-20-12-16-10-18-20/h2,4-5,8,10-12H,3,6-7,9H2,1H3
• InChIKey: NOQAQBYSGHQQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-5-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
• 别名: 1-(3-methylbenzyl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0161781
• LogD (pH = 7.4): 2.0171225
• Log P: 2.0171347
• 摩尔折射率: 105.2608 cm^3
• 极化性: 30.259888 Å^3
• 极化表面积: 61.42 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.17
• 极化表面积: 61.42 Å^2