N-ethyl-4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-N-phenylbenzamide

• ChemBase编号: 364196
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c2c(nc[nH]2)C)n(c2ccc(C(=O)N(c3ccccc3)CC)cc2)ccn1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)n1ccnc1c1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-3-26(18-7-5-4-6-8-18)22(28)17-9-11-19(12-10-17)27-14-13-23-21(27)20-16(2)24-15-25-20/h4-15H,3H2,1-2H3,(H,24,25)
• InChIKey: ODNDPIMOWIZYGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.110632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5756948
• LogD (pH = 7.4): 2.9969296
• Log P: 3.0068407
• 摩尔折射率: 129.9298 cm^3
• 极化性: 42.572117 Å^3
• 极化表面积: 66.81 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: 4.12
• LOG S: -5.43
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5