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

• ChemBase编号: 510886
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: n1n(c(nc1c1ccccc1)CCn1ncnc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1CCn1cncn1)c1ccccc1
• InChI: InChI=1S/C19H18N6/c1-15-6-5-9-17(12-15)25-18(10-11-24-14-20-13-21-24)22-19(23-25)16-7-3-2-4-8-16/h2-9,12-14H,10-11H2,1H3
• InChIKey: UCFJHUZNLFTUBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylphenyl)-3-phenyl-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-methylphenyl)-3-phenyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 1-(3-methylphenyl)-3-phenyl-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-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): 3.8494534
• LogD (pH = 7.4): 3.8497252
• Log P: 3.8497288
• 摩尔折射率: 120.7626 cm^3
• 极化性: 37.6196 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.82
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5