3-[5-(4-methylphenoxymethyl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase编号: 721301
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: n1c(n[nH]c1COc1ccc(cc1)C)c1cnccc1
• Canonical SMILES: Cc1ccc(cc1)OCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C15H14N4O/c1-11-4-6-13(7-5-11)20-10-14-17-15(19-18-14)12-3-2-8-16-9-12/h2-9H,10H2,1H3,(H,17,18,19)
• InChIKey: UJWONVODZOGTSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-methylphenoxymethyl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 3-[5-(4-methylphenoxymethyl)-1H-1,2,4-triazol-3-yl]pyridine
• 别名: 3-{5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl}pyridine

理论计算性质

JChem

• Acid pKa: 8.525276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9479148
• LogD (pH = 7.4): 2.924534
• Log P: 2.9550912
• 摩尔折射率: 87.6177 cm^3
• 极化性: 29.50974 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.39
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4