1-{[1-(3-chloro-2-methylphenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-5-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 399436
• 分子式: C15H18ClN7O
• 平均质量: 347.80272
• 单一同位素质量: 347.12613591
• SMILES: c1(n(nc(n1)CCOC)c1c(c(Cl)ccc1)C)Cn1nnnc1C
• Canonical SMILES: COCCc1nn(c(n1)Cn1nnnc1C)c1cccc(c1C)Cl
• InChI: InChI=1S/C15H18ClN7O/c1-10-12(16)5-4-6-13(10)23-15(9-22-11(2)18-20-21-22)17-14(19-23)7-8-24-3/h4-6H,7-9H2,1-3H3
• InChIKey: JAJYHLKJNGBOGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-chloro-2-methylphenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{[2-(3-chloro-2-methylphenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-5-methyl-1,2,3,4-tetrazole
• 别名: 1-{[1-(3-chloro-2-methylphenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-5-methyl-1H-tetrazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3056862
• LogD (pH = 7.4): 2.3057215
• Log P: 2.305722
• 摩尔折射率: 105.0739 cm^3
• 极化性: 34.530212 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: 1.96
• LOG S: -3.41
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 6