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

• ChemBase编号: 500085
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(c(nc(n1)Cc1ccc(cc1)OC)CCc1cn(nc1)C)c1ncccc1
• Canonical SMILES: COc1ccc(cc1)Cc1nc(n(n1)c1ccccn1)CCc1cnn(c1)C
• InChI: InChI=1S/C21H22N6O/c1-26-15-17(14-23-26)8-11-21-24-19(13-16-6-9-18(28-2)10-7-16)25-27(21)20-5-3-4-12-22-20/h3-7,9-10,12,14-15H,8,11,13H2,1-2H3
• InChIKey: GWBAZZIIMAFBGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.616181
• LogD (pH = 7.4): 3.6164563
• Log P: 3.6164598
• 摩尔折射率: 120.2269 cm^3
• 极化性: 40.514988 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.78
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7