1-{3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]phenyl}imidazolidin-2-one

• ChemBase编号: 473781
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c1(c2c(nc[nH]2)C)n(c2cc(N3C(=O)NCC3)ccc2)ccn1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C16H16N6O/c1-11-14(20-10-19-11)15-17-5-7-21(15)12-3-2-4-13(9-12)22-8-6-18-16(22)23/h2-5,7,9-10H,6,8H2,1H3,(H,18,23)(H,19,20)
• InChIKey: WKLMJPCIWTVSKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1104145
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.083416864
• LogD (pH = 7.4): 0.5045565
• Log P: 0.51446384
• 摩尔折射率: 106.1151 cm^3
• 极化性: 33.38152 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 1.71
• LOG S: -2.91
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 3