4-methyl-3-{2-[2-(3-phenoxyphenyl)-1H-imidazol-1-yl]ethyl}-4H-1,2,4-triazole

• ChemBase编号: 416456
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(n(CCc2n(cnn2)C)ccn1)c1cc(Oc2ccccc2)ccc1
• Canonical SMILES: Cn1cnnc1CCn1ccnc1c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C20H19N5O/c1-24-15-22-23-19(24)10-12-25-13-11-21-20(25)16-6-5-9-18(14-16)26-17-7-3-2-4-8-17/h2-9,11,13-15H,10,12H2,1H3
• InChIKey: OAQPMNSHLWWSTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-{2-[2-(3-phenoxyphenyl)-1H-imidazol-1-yl]ethyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-methyl-3-{2-[2-(3-phenoxyphenyl)imidazol-1-yl]ethyl}-1,2,4-triazole
• 别名: 4-methyl-3-{2-[2-(3-phenoxyphenyl)-1H-imidazol-1-yl]ethyl}-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2136648
• LogD (pH = 7.4): 2.7637513
• Log P: 2.782916
• 摩尔折射率: 111.9586 cm^3
• 极化性: 38.55316 Å^3
• 极化表面积: 57.76 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: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.47
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 6