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

• ChemBase编号: 643159
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: n1(c(nc(n1)C)c1ccncc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1nc(nc1c1ccncc1)C
• InChI: InChI=1S/C16H16N4O/c1-12-18-16(14-6-8-17-9-7-14)20(19-12)11-13-4-3-5-15(10-13)21-2/h3-10H,11H2,1-2H3
• InChIKey: KXSUZHKFIUXKPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5232599
• LogD (pH = 7.4): 2.532371
• Log P: 2.5324886
• 摩尔折射率: 102.7804 cm^3
• 极化性: 31.25975 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.17
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4