3-(5-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-1,2-oxazol-3-yl)pyridine

• ChemBase编号: 733214
• 分子式: C16H14N6O
• 平均质量: 306.32196
• 单一同位素质量: 306.1229091
• SMILES: c1(c2n(Cc3cc(no3)c3cnccc3)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C16H14N6O/c1-11-15(20-10-19-11)16-18-5-6-22(16)9-13-7-14(21-23-13)12-3-2-4-17-8-12/h2-8,10H,9H2,1H3,(H,19,20)
• InChIKey: GJEPKFAEPDALMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-1,2-oxazol-3-yl)pyridine
• IUPAC传统名: 3-(5-{[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]methyl}-1,2-oxazol-3-yl)pyridine
• 别名: 5'-methyl-1-[(3-pyridin-3-ylisoxazol-5-yl)methyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.181344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33059603
• LogD (pH = 7.4): 0.84700584
• Log P: 0.8605463
• 摩尔折射率: 94.9743 cm^3
• 极化性: 33.378597 Å^3
• 极化表面积: 85.42 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.83
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4