5-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-3-phenyl-1,2-oxazole

• ChemBase编号: 839018
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(c2n(Cc3cn(nc3)CC)ccn2)cc(no1)c1ccccc1
• Canonical SMILES: CCn1ncc(c1)Cn1ccnc1c1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H17N5O/c1-2-23-13-14(11-20-23)12-22-9-8-19-18(22)17-10-16(21-24-17)15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3
• InChIKey: AOYAMGLROUCBOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-3-phenyl-1,2-oxazole
• IUPAC传统名: 5-{1-[(1-ethylpyrazol-4-yl)methyl]imidazol-2-yl}-3-phenyl-1,2-oxazole
• 别名: 5-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-3-phenylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8901482
• LogD (pH = 7.4): 2.929456
• Log P: 2.9299855
• 摩尔折射率: 113.3594 cm^3
• 极化性: 36.139915 Å^3
• 极化表面积: 61.67 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: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.4
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5