1-(4-methoxyphenyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 552104
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: n1(c(ncn1)CCc1c[nH]nc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncnc1CCc1c[nH]nc1
• InChI: InChI=1S/C14H15N5O/c1-20-13-5-3-12(4-6-13)19-14(15-10-18-19)7-2-11-8-16-17-9-11/h3-6,8-10H,2,7H2,1H3,(H,16,17)
• InChIKey: ZYWZHKLSAQVKSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-methoxyphenyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazole
• 别名: 1-(4-methoxyphenyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 15.522517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9205173
• LogD (pH = 7.4): 1.9210242
• Log P: 1.9210306
• 摩尔折射率: 77.508 cm^3
• 极化性: 28.963696 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 1.79
• LOG S: -2.69
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5