N-{3-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}-2-phenylacetamide

• ChemBase编号: 716734
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(c2n(ccn2)C)n(c2cc(NC(=O)Cc3ccccc3)ccc2)ccn1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1cccc(c1)n1ccnc1c1nccn1C
• InChI: InChI=1S/C21H19N5O/c1-25-12-10-22-20(25)21-23-11-13-26(21)18-9-5-8-17(15-18)24-19(27)14-16-6-3-2-4-7-16/h2-13,15H,14H2,1H3,(H,24,27)
• InChIKey: LLFVVEFOJWNUSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}-2-phenylacetamide
• IUPAC传统名: N-{3-[2-(1-methylimidazol-2-yl)imidazol-1-yl]phenyl}-2-phenylacetamide
• 别名: N-[3-(1'-methyl-1H,1'H-2,2'-biimidazol-1-yl)phenyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.807681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.223406
• LogD (pH = 7.4): 3.3146605
• Log P: 3.3159816
• 摩尔折射率: 136.5098 cm^3
• 极化性: 40.064095 Å^3
• 极化表面积: 64.74 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: 3.27
• LOG S: -4.6
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5