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

• ChemBase编号: 434615
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(c(nc(n1)Cn1ncnc1)C1OCCCC1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1Cn1nc(nc1C1CCCCO1)Cn1cncn1
• InChI: InChI=1S/C18H22N6O/c1-14-6-2-3-7-15(14)10-24-18(16-8-4-5-9-25-16)21-17(22-24)11-23-13-19-12-20-23/h2-3,6-7,12-13,16H,4-5,8-11H2,1H3
• InChIKey: LJQORYRGPNLJHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.630112
• LogD (pH = 7.4): 2.6303256
• Log P: 2.6303284
• 摩尔折射率: 118.7715 cm^3
• 极化性: 35.831764 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.71
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 5