4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-1-(4-methylphenyl)pyrrolidin-2-one

• ChemBase编号: 683529
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(c2c(nc[nH]2)C)n(C2CC(=O)N(C2)c2ccc(cc2)C)ccn1
• Canonical SMILES: Cc1ccc(cc1)N1CC(CC1=O)n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C18H19N5O/c1-12-3-5-14(6-4-12)23-10-15(9-16(23)24)22-8-7-19-18(22)17-13(2)20-11-21-17/h3-8,11,15H,9-10H2,1-2H3,(H,20,21)
• InChIKey: BYLCYCZSMMBUBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-1-(4-methylphenyl)pyrrolidin-2-one
• IUPAC传统名: 4-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]-1-(4-methylphenyl)pyrrolidin-2-one
• 别名: 4-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)-1-(4-methylphenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.183762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8939947
• LogD (pH = 7.4): 1.4375975
• Log P: 1.4511509
• 摩尔折射率: 101.3545 cm^3
• 极化性: 35.174652 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.25
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3