1-[(1S)-1-[3-(4-tert-butylphenoxymethyl)-1-ethyl-1H-1,2,4-triazol-5-yl]ethyl]-1H-1,2,3,4-tetrazole

• ChemBase编号: 679273
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(nc(nn1CC)COc1ccc(C(C)(C)C)cc1)[C@@H](n1nnnc1)C
• Canonical SMILES: CCn1nc(nc1[C@@H](n1cnnn1)C)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H25N7O/c1-6-24-17(13(2)25-12-19-22-23-25)20-16(21-24)11-26-15-9-7-14(8-10-15)18(3,4)5/h7-10,12-13H,6,11H2,1-5H3/t13-/m0/s1
• InChIKey: CPTNVOCLAYLVKJ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S)-1-[3-(4-tert-butylphenoxymethyl)-1-ethyl-1H-1,2,4-triazol-5-yl]ethyl]-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-[(1S)-1-[5-(4-tert-butylphenoxymethyl)-2-ethyl-1,2,4-triazol-3-yl]ethyl]-1,2,3,4-tetrazole
• 别名: 1-((1S)-1-{3-[(4-tert-butylphenoxy)methyl]-1-ethyl-1H-1,2,4-triazol-5-yl}ethyl)-1H-tetrazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3426425
• LogD (pH = 7.4): 3.3426538
• Log P: 3.342654
• 摩尔折射率: 124.0466 cm^3
• 极化性: 37.530483 Å^3
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.49
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 7