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

• ChemBase编号: 512458
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: c1(c2n(Cc3cc(n4nccc4)ccc3)ccn2)nc(oc1)C
• Canonical SMILES: Cc1occ(n1)c1nccn1Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H15N5O/c1-13-20-16(12-23-13)17-18-7-9-21(17)11-14-4-2-5-15(10-14)22-8-3-6-19-22/h2-10,12H,11H2,1H3
• InChIKey: LKSJSONGXANWED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2847097
• LogD (pH = 7.4): 2.3632014
• Log P: 2.3643203
• 摩尔折射率: 96.7635 cm^3
• 极化性: 33.598595 Å^3
• 极化表面积: 61.67 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: 0
• Log P: 0.76
• LOG S: -2.08
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4