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

• ChemBase编号: 706907
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1c(c(n(c1)CCc1nc[nH]c1)c1ccc(NC(=O)C)cc1)c1ccccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1n(cnc1c1ccccc1)CCc1c[nH]cn1
• InChI: InChI=1S/C22H21N5O/c1-16(28)26-19-9-7-18(8-10-19)22-21(17-5-3-2-4-6-17)25-15-27(22)12-11-20-13-23-14-24-20/h2-10,13-15H,11-12H2,1H3,(H,23,24)(H,26,28)
• InChIKey: LXNFZAQKBUCORK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{3-[2-(1H-imidazol-4-yl)ethyl]-5-phenylimidazol-4-yl}phenyl)acetamide
• 别名: N-(4-{1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.974579
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7443998
• LogD (pH = 7.4): 2.76586
• Log P: 2.8409522
• 摩尔折射率: 110.295 cm^3
• 极化性: 43.908974 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.02
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6