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

• ChemBase编号: 548682
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2n(ccn2)CC)n(c2ccc(N3C(=O)CCC3C)cc2)ccn1
• Canonical SMILES: CCn1ccnc1c1nccn1c1ccc(cc1)N1C(C)CCC1=O
• InChI: InChI=1S/C19H21N5O/c1-3-22-12-10-20-18(22)19-21-11-13-23(19)15-5-7-16(8-6-15)24-14(2)4-9-17(24)25/h5-8,10-14H,3-4,9H2,1-2H3
• InChIKey: CCPKRKZIFRACMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2566586
• LogD (pH = 7.4): 2.3448234
• Log P: 2.346094
• 摩尔折射率: 126.9665 cm^3
• 极化性: 37.09714 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 3.08
• LOG S: -4.28
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4