1-ethyl-4-{[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 462520
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(c2n(CC3CN(C(=O)C3)CC)ccn2)c(nc([nH]1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)Cn1ccnc1c1[nH]c(nc1C)CC
• InChI: InChI=1S/C16H23N5O/c1-4-13-18-11(3)15(19-13)16-17-6-7-21(16)10-12-8-14(22)20(5-2)9-12/h6-7,12H,4-5,8-10H2,1-3H3,(H,18,19)
• InChIKey: RLZXAACVIOOLOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.542787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4070303
• LogD (pH = 7.4): 0.3233485
• Log P: 0.34902668
• 摩尔折射率: 95.4459 cm^3
• 极化性: 32.95865 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 0.78
• LOG S: -2.06
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5