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

• ChemBase编号: 523409
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: [nH]1c(=O)[nH]nc1CCn1c(ncc1)c1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: Cc1ccccc1c1cccc(c1)c1nccn1CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H19N5O/c1-14-5-2-3-8-17(14)15-6-4-7-16(13-15)19-21-10-12-25(19)11-9-18-22-20(26)24-23-18/h2-8,10,12-13H,9,11H2,1H3,(H2,22,23,24,26)
• InChIKey: NPERGSTWVNDNSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.562518
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0536041
• LogD (pH = 7.4): 3.5948207
• Log P: 3.642352
• 摩尔折射率: 110.4944 cm^3
• 极化性: 39.76898 Å^3
• 极化表面积: 71.31 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: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.66
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 5