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

• ChemBase编号: 591264
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(c2n(ccn2)CCN2C(=O)CCC2)c(nc[nH]1)C
• Canonical SMILES: O=C1CCCN1CCn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C13H17N5O/c1-10-12(16-9-15-10)13-14-4-6-18(13)8-7-17-5-2-3-11(17)19/h4,6,9H,2-3,5,7-8H2,1H3,(H,15,16)
• InChIKey: KFGPWZKRKPEANJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.19029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0601883
• LogD (pH = 7.4): -0.50538456
• Log P: -0.4913348
• 摩尔折射率: 81.6205 cm^3
• 极化性: 27.5203 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: 0.21
• LOG S: -2.58
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4