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

• ChemBase编号: 847828
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c1(nc(n(n1)Cc1cc(OC)ccc1)C)Cn1ncnc1
• Canonical SMILES: COc1cccc(c1)Cn1nc(nc1C)Cn1cncn1
• InChI: InChI=1S/C14H16N6O/c1-11-17-14(8-19-10-15-9-16-19)18-20(11)7-12-4-3-5-13(6-12)21-2/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: KMTPFJHEKJKZKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-5-methyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-5-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(3-methoxybenzyl)-5-methyl-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): 1.1935478
• LogD (pH = 7.4): 1.1939772
• Log P: 1.1939827
• 摩尔折射率: 101.8528 cm^3
• 极化性: 29.192467 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.61
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 5