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

• ChemBase编号: 597773
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: c1(c2n(c3ccc(c4[nH]ncc4)cc3)ccn2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C17H15N5O/c1-2-13-11-16(23-21-13)17-18-9-10-22(17)14-5-3-12(4-6-14)15-7-8-19-20-15/h3-11H,2H2,1H3,(H,19,20)
• InChIKey: VKHROAAUVOIFPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7272532
• LogD (pH = 7.4): 2.7487574
• Log P: 2.7490435
• 摩尔折射率: 108.347 cm^3
• 极化性: 35.053894 Å^3
• 极化表面积: 72.53 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: 1
• Log P: 3.08
• LOG S: -4.05
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4