4-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]-1-(3-methylphenyl)pyrrolidin-2-one

• ChemBase编号: 492910
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c1(nnn(c1)C1CC(=O)N(C1)c1cc(ccc1)C)c1ncc[nH]1
• Canonical SMILES: Cc1cccc(c1)N1CC(CC1=O)n1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C16H16N6O/c1-11-3-2-4-12(7-11)21-9-13(8-15(21)23)22-10-14(19-20-22)16-17-5-6-18-16/h2-7,10,13H,8-9H2,1H3,(H,17,18)
• InChIKey: FTTZVHDNEWRRCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]-1-(3-methylphenyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(1H-imidazol-2-yl)-1,2,3-triazol-1-yl]-1-(3-methylphenyl)pyrrolidin-2-one
• 别名: 4-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]-1-(3-methylphenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 10.963589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6368281
• LogD (pH = 7.4): 1.7260005
• Log P: 1.7274082
• 摩尔折射率: 105.9224 cm^3
• 极化性: 32.554214 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.09
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3