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

• ChemBase编号: 577832
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2[nH]nc(c2)C)n(cnc1c1ccccc1)CC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)Cn1cnc(c1c1[nH]nc(c1)C)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-3-15-10-16(25-23-15)11-24-12-20-18(14-7-5-4-6-8-14)19(24)17-9-13(2)21-22-17/h4-9,12,16H,3,10-11H2,1-2H3,(H,21,22)
• InChIKey: FTPFFZQLJVYYTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.776304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9144583
• LogD (pH = 7.4): 3.053071
• Log P: 3.0551493
• 摩尔折射率: 96.811 cm^3
• 极化性: 39.297855 Å^3
• 极化表面积: 68.09 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: 1
• Log P: 2.74
• LOG S: -3.98
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5