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

• ChemBase编号: 446616
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(n(nc(n1)Cc1c(OC)cccc1)c1ncccc1)C(n1ncnc1)C
• Canonical SMILES: COc1ccccc1Cc1nc(n(n1)c1ccccn1)C(n1cncn1)C
• InChI: InChI=1S/C19H19N7O/c1-14(25-13-20-12-22-25)19-23-17(11-15-7-3-4-8-16(15)27-2)24-26(19)18-9-5-6-10-21-18/h3-10,12-14H,11H2,1-2H3
• InChIKey: WDFCGUWNAATJQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8426929
• LogD (pH = 7.4): 2.8429358
• Log P: 2.842939
• 摩尔折射率: 114.0709 cm^3
• 极化性: 37.958763 Å^3
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.06
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 6