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

• ChemBase编号: 771002
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1(c(nc(n1)Cn1ncnc1)C1CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1nc(nc1C1CCC1)Cn1cncn1
• InChI: InChI=1S/C17H20N6O/c1-24-15-7-2-4-13(8-15)9-23-17(14-5-3-6-14)20-16(21-23)10-22-12-18-11-19-22/h2,4,7-8,11-12,14H,3,5-6,9-10H2,1H3
• InChIKey: XDNPEBYKPGXNAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3290942
• LogD (pH = 7.4): 2.329415
• Log P: 2.3294191
• 摩尔折射率: 113.853 cm^3
• 极化性: 33.97875 Å^3
• 极化表面积: 70.65 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: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.7
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6