1-(2-methoxyphenyl)-5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 771408
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c1(n(nc(n1)Cn1ncnc1)c1c(OC)cccc1)C(n1c(ncc1)C)C
• Canonical SMILES: COc1ccccc1n1nc(nc1C(n1ccnc1C)C)Cn1cncn1
• InChI: InChI=1S/C18H20N8O/c1-13(25-9-8-20-14(25)2)18-22-17(10-24-12-19-11-21-24)23-26(18)15-6-4-5-7-16(15)27-3/h4-9,11-13H,10H2,1-3H3
• InChIKey: YRVBPZSCYATTFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-methoxyphenyl)-5-[1-(2-methylimidazol-1-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(2-methoxyphenyl)-5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.52856505
• LogD (pH = 7.4): 1.3975706
• Log P: 1.6161009
• 摩尔折射率: 112.9835 cm^3
• 极化性: 38.111782 Å^3
• 极化表面积: 88.47 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: 0.95
• LOG S: -2.67
• 极化表面积: 88.47 Å^2
• 可自由旋转的化学键: 6