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

• ChemBase编号: 710070
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c(nc(n1)Cc1c(OC)cccc1)C1OCCCC1)c1nccc(c1)C
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)C1CCCCO1)c1nccc(c1)C
• InChI: InChI=1S/C21H24N4O2/c1-15-10-11-22-20(13-15)25-21(18-9-5-6-12-27-18)23-19(24-25)14-16-7-3-4-8-17(16)26-2/h3-4,7-8,10-11,13,18H,5-6,9,12,14H2,1-2H3
• InChIKey: FQQHNQJYMNJQSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.287486
• LogD (pH = 7.4): 4.2876363
• Log P: 4.287638
• 摩尔折射率: 105.3825 cm^3
• 极化性: 39.758205 Å^3
• 极化表面积: 62.06 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: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.2
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 5