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

• ChemBase编号: 832738
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1(c(nnc1)CCn1nccc1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1CCn1cccn1)C
• InChI: InChI=1S/C15H17N5O/c1-12-4-5-14(21-2)13(10-12)20-11-16-18-15(20)6-9-19-8-3-7-17-19/h3-5,7-8,10-11H,6,9H2,1-2H3
• InChIKey: YWVAZILNGPYKEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxy-5-methylphenyl)-3-[2-(1H-pyrazol-1-yl)ethyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-(2-methoxy-5-methylphenyl)-3-[2-(pyrazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 4-(2-methoxy-5-methylphenyl)-3-[2-(1H-pyrazol-1-yl)ethyl]-4H-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): 1.5937295
• LogD (pH = 7.4): 1.5942149
• Log P: 1.5942211
• 摩尔折射率: 103.2694 cm^3
• 极化性: 30.744383 Å^3
• 极化表面积: 57.76 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: 2.21
• LOG S: -3.15
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5