5-{2-[4-methyl(2H4)phenyl]phenyl}-1-(triphenylmethyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 179339
• 分子式: C33H26N4
• 平均质量: 478.58634
• 单一同位素质量: 478.21574685
• SMILES: Cc1ccc(cc1)c1ccccc1c1n(nnn1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H26N4/c1-25-21-23-26(24-22-25)30-19-11-12-20-31(30)32-34-35-36-37(32)33(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-24H,1H3
• InChIKey: ZSBYTGRKIKIRRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-methyl(^2H₄)phenyl]phenyl}-1-(triphenylmethyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{2-[4-methyl(^2H₄)phenyl]phenyl}-1-(triphenylmethyl)-1,2,3,4-tetrazole
• 别名: 5-(4'-Methyl[1,1'-biphenyl]-2-yl)-1-(triphenylmethyl)-1H-tetrazole; N-Triphenylmethyl-5-[4'-methylbiphenyl-2-yl]tetrazole-d4

登记号

• PubChem SID: 164235249
• PubChem CID: 71481050

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 8.695084
• LogD (pH = 7.4): 8.695084
• Log P: 8.695084
• 摩尔折射率: 173.8638 cm^3
• 极化性: 59.135975 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethyl Formamide; Ethyl Acetate; Methanol
• 外观: Off-white Solid

详细说明

Toronto Research Chemicals - T889172

An intermediate in the preparation of labelled Candesartan.