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

• ChemBase编号: 431424
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2nc(c[nH]2)C)n(cnc1c1ccccc1)CC1CN(C(=O)C1)C
• Canonical SMILES: O=C1CC(CN1C)Cn1cnc(c1c1[nH]cc(n1)C)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-13-9-20-19(22-13)18-17(15-6-4-3-5-7-15)21-12-24(18)11-14-8-16(25)23(2)10-14/h3-7,9,12,14H,8,10-11H2,1-2H3,(H,20,22)
• InChIKey: SDLYJSKUMGPAEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4289665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86097974
• LogD (pH = 7.4): 1.1952896
• Log P: 1.2016939
• 摩尔折射率: 106.3939 cm^3
• 极化性: 38.483738 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.11
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4