5-{3-[(4-methoxyphenyl)methyl]-1-methyl-1H-1,2,4-triazol-5-yl}-2-methylpyridine

• ChemBase编号: 850781
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(nc(nn1C)Cc1ccc(cc1)OC)c1cnc(cc1)C
• Canonical SMILES: COc1ccc(cc1)Cc1nn(c(n1)c1ccc(nc1)C)C
• InChI: InChI=1S/C17H18N4O/c1-12-4-7-14(11-18-12)17-19-16(20-21(17)2)10-13-5-8-15(22-3)9-6-13/h4-9,11H,10H2,1-3H3
• InChIKey: LVABSPDHPLZTHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 107.4812 cm^3
• 极化性: 33.024685 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7518597
• LogD (pH = 7.4): 2.8126562
• Log P: 2.8134928

Provided by Chembridge

• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.83