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

• ChemBase编号: 738806
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: c1(c2n(ccn2)CCc2nc(n[nH]2)c2cnccc2)nc(oc1)C
• Canonical SMILES: Cc1occ(n1)c1nccn1CCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C16H15N7O/c1-11-19-13(10-24-11)16-18-6-8-23(16)7-4-14-20-15(22-21-14)12-3-2-5-17-9-12/h2-3,5-6,8-10H,4,7H2,1H3,(H,20,21,22)
• InChIKey: SBOCZMIFSVDZDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.522449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4744749
• LogD (pH = 7.4): 1.5639201
• Log P: 1.5684094
• 摩尔折射率: 108.5439 cm^3
• 极化性: 33.599026 Å^3
• 极化表面积: 98.31 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: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.68
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 5