5-{1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}-2-methoxyphenol

• ChemBase编号: 346821
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(n(c2cc(c3nnc([nH]3)CC)ccc2)ccn1)c1cc(c(cc1)OC)O
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)n1ccnc1c1ccc(c(c1)O)OC
• InChI: InChI=1S/C20H19N5O2/c1-3-18-22-19(24-23-18)13-5-4-6-15(11-13)25-10-9-21-20(25)14-7-8-17(27-2)16(26)12-14/h4-12,26H,3H2,1-2H3,(H,22,23,24)
• InChIKey: GCTUGBFBEVADKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.423284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6359677
• LogD (pH = 7.4): 3.0532842
• Log P: 3.0693932
• 摩尔折射率: 134.8923 cm^3
• 极化性: 40.61639 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.36
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5