{5-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl}(phenyl)methanol

• ChemBase编号: 326988
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(nc(n(n1)Cc1c(C)cccc1)Cn1nnnc1C)C(c1ccccc1)O
• Canonical SMILES: Cc1ccccc1Cn1nc(nc1Cn1nnnc1C)C(c1ccccc1)O
• InChI: InChI=1S/C20H21N7O/c1-14-8-6-7-11-17(14)12-27-18(13-26-15(2)22-24-25-26)21-20(23-27)19(28)16-9-4-3-5-10-16/h3-11,19,28H,12-13H2,1-2H3
• InChIKey: WQOOZFQORRWGDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl}(phenyl)methanol
• IUPAC传统名: {5-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]-1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl}(phenyl)methanol
• 别名: {1-(2-methylbenzyl)-5-[(5-methyl-1H-tetrazol-1-yl)methyl]-1H-1,2,4-triazol-3-yl}(phenyl)methanol

理论计算性质

Provided by Chembridge

• Log P: 2.15
• LOG S: -3.77
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 130.3307 cm^3
• 极化性: 39.607956 Å^3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.386321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9526823
• LogD (pH = 7.4): 2.9526875
• Log P: 2.952692