3-[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]benzonitrile

• ChemBase编号: 462683
• 分子式: C17H14N4O
• 平均质量: 290.31926
• 单一同位素质量: 290.11676109
• SMILES: n1(c(nnc1)c1cc(C#N)ccc1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1c1cccc(c1)C#N)C
• InChI: InChI=1S/C17H14N4O/c1-12-6-7-16(22-2)15(8-12)21-11-19-20-17(21)14-5-3-4-13(9-14)10-18/h3-9,11H,1-2H3
• InChIKey: PAFGETYTRBHAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]benzonitrile
• IUPAC传统名: 3-[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]benzonitrile
• 别名: 3-[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0124269
• LogD (pH = 7.4): 3.0125732
• Log P: 3.0125751
• 摩尔折射率: 106.5502 cm^3
• 极化性: 32.935196 Å^3
• 极化表面积: 63.73 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: 3.76
• LOG S: -4.79
• 极化表面积: 63.73 Å^2
• 可自由旋转的化学键: 3