1-[3-(2-methoxyethyl)-5-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase编号: 826955
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1(c(nc(n1)CCOC)c1ccc(c2nn(nn2)C)cc1)CC(O)CC
• Canonical SMILES: COCCc1nn(c(n1)c1ccc(cc1)c1nnn(n1)C)CC(CC)O
• InChI: InChI=1S/C17H23N7O2/c1-4-14(25)11-24-17(18-15(20-24)9-10-26-3)13-7-5-12(6-8-13)16-19-22-23(2)21-16/h5-8,14,25H,4,9-11H2,1-3H3
• InChIKey: IJMXIJNOBPEURD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.725068
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6293747
• LogD (pH = 7.4): 2.6294172
• Log P: 2.629418
• 摩尔折射率: 142.8276 cm^3
• 极化性: 37.673256 Å^3
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.27
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 8