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

• ChemBase编号: 841408
• 分子式: C12H12ClN7O
• 平均质量: 305.72298
• 单一同位素质量: 305.07918572
• SMILES: n1(c(Cn2nnnc2C)ncn1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1ncnc1Cn1nnnc1C)Cl
• InChI: InChI=1S/C12H12ClN7O/c1-8-16-17-18-19(8)6-12-14-7-15-20(12)10-5-9(13)3-4-11(10)21-2/h3-5,7H,6H2,1-2H3
• InChIKey: KYBFGXBQWLXFMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{[2-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}-5-methyl-1,2,3,4-tetrazole
• 别名: 1-{[1-(5-chloro-2-methoxyphenyl)-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): 1.119032
• LogD (pH = 7.4): 1.1190876
• Log P: 1.1190883
• 摩尔折射率: 90.7187 cm^3
• 极化性: 29.178495 Å^3
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.49
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 4