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

• ChemBase编号: 522318
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: n1(c(nc(n1)C)c1cc(n2cnnc2)ccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C18H16N6/c1-13-5-3-8-17(9-13)24-18(21-14(2)22-24)15-6-4-7-16(10-15)23-11-19-20-12-23/h3-12H,1-2H3
• InChIKey: UECQTQRZHCDYKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(3-methylphenyl)-5-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-1-(3-methylphenyl)-5-[3-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazole
• 别名: 3-methyl-1-(3-methylphenyl)-5-[3-(4H-1,2,4-triazol-4-yl)phenyl]-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): 2.9775424
• LogD (pH = 7.4): 2.9777098
• Log P: 2.977712
• 摩尔折射率: 116.5256 cm^3
• 极化性: 36.554005 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.13
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3