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

• ChemBase编号: 485126
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(nn(c(n1)CCn1nnnc1C)c1c(C)cccc1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nc(n(n1)c1ccccc1C)CCn1nnnc1C)c1ccccc1
• InChI: InChI=1S/C20H21N7O/c1-14-8-6-7-11-17(14)27-18(12-13-26-15(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: XIFDBUYLOCYMHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.387784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0691888
• LogD (pH = 7.4): 3.0692027
• Log P: 3.0692074
• 摩尔折射率: 119.8758 cm^3
• 极化性: 40.27652 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.23
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6