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

• ChemBase编号: 759767
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(nc(nn1Cc1cc(OC)ccc1)c1cnccc1)C(n1ncnc1)C
• Canonical SMILES: COc1cccc(c1)Cn1nc(nc1C(n1cncn1)C)c1cccnc1
• InChI: InChI=1S/C19H19N7O/c1-14(26-13-21-12-22-26)19-23-18(16-6-4-8-20-10-16)24-25(19)11-15-5-3-7-17(9-15)27-2/h3-10,12-14H,11H2,1-2H3
• InChIKey: NSHAUZPOJNKSNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3210843
• LogD (pH = 7.4): 2.3279624
• Log P: 2.328051
• 摩尔折射率: 134.9765 cm^3
• 极化性: 38.628185 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: 1.91
• LOG S: -3.47
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 6