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

• ChemBase编号: 828267
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n1(nnnc1C)Cc1ccc(c2n(ncn2)Cc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)Cn1ncnc1c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C19H19N7O/c1-14-22-23-24-25(14)11-15-3-7-17(8-4-15)19-20-13-21-26(19)12-16-5-9-18(27-2)10-6-16/h3-10,13H,11-12H2,1-2H3
• InChIKey: LXVVOKNNNXGMIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{1-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}phenyl)methyl]-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-[(4-{2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl}phenyl)methyl]-5-methyl-1,2,3,4-tetrazole
• 别名: 1-{4-[1-(4-methoxybenzyl)-1H-1,2,4-triazol-5-yl]benzyl}-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): 2.5330787
• LogD (pH = 7.4): 2.533161
• Log P: 2.533162
• 摩尔折射率: 136.8428 cm^3
• 极化性: 38.5702 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: 1.97
• LOG S: -3.52
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 6