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

• ChemBase编号: 713048
• 分子式: C16H20ClN7O2
• 平均质量: 377.8287
• 单一同位素质量: 377.1367006
• SMILES: n1(c(nc(n1)CCOC)CCn1nnnc1C)c1cc(ccc1OC)Cl
• Canonical SMILES: COCCc1nn(c(n1)CCn1nnnc1C)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C16H20ClN7O2/c1-11-19-21-22-23(11)8-6-16-18-15(7-9-25-2)20-24(16)13-10-12(17)4-5-14(13)26-3/h4-5,10H,6-9H2,1-3H3
• InChIKey: ARRLYQFYPKWETL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8004752
• LogD (pH = 7.4): 1.8006096
• Log P: 1.8006113
• 摩尔折射率: 111.1953 cm^3
• 极化性: 37.077168 Å^3
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.38
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 8