3-{5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase编号: 820027
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: n1c(n[nH]c1Cc1cc(c(cc1)OC)C)c1cnccc1
• Canonical SMILES: COc1ccc(cc1C)Cc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C16H16N4O/c1-11-8-12(5-6-14(11)21-2)9-15-18-16(20-19-15)13-4-3-7-17-10-13/h3-8,10H,9H2,1-2H3,(H,18,19,20)
• InChIKey: UHTMIKDXKBMBBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.13243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.070011
• LogD (pH = 7.4): 3.0691555
• Log P: 3.0769851
• 摩尔折射率: 92.8407 cm^3
• 极化性: 31.272089 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: 2.93
• LOG S: -3.75
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4