2-[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 563966
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: c1(n(cnc1c1ccccc1)CC(=O)Nc1nccs1)c1c(nc[nH]1)C
• Canonical SMILES: O=C(Cn1cnc(c1c1[nH]cnc1C)c1ccccc1)Nc1nccs1
• InChI: InChI=1S/C18H16N6OS/c1-12-15(21-10-20-12)17-16(13-5-3-2-4-6-13)22-11-24(17)9-14(25)23-18-19-7-8-26-18/h2-8,10-11H,9H2,1H3,(H,20,21)(H,19,23,25)
• InChIKey: OJGVMOWTOQSEQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-[5-(5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
• 别名: 2-(5'-methyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)-N-1,3-thiazol-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 10.572035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2631649
• LogD (pH = 7.4): 1.8494319
• Log P: 1.8669833
• 摩尔折射率: 100.1548 cm^3
• 极化性: 39.8648 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 4.43
• LOG S: -5.63
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5