2-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1H-pyrazol-4-yl)ethan-1-ol

• ChemBase编号: 662886
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)CCO)c1c(C)cccc1
• Canonical SMILES: OCCc1cnn(c1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C17H19N3O2/c1-12-5-3-4-6-15(12)17-19-16(13(2)22-17)11-20-10-14(7-8-21)9-18-20/h3-6,9-10,21H,7-8,11H2,1-2H3
• InChIKey: XUVQVKAZHZZFGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1H-pyrazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}pyrazol-4-yl)ethanol
• 别名: 2-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1H-pyrazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.740971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4079075
• LogD (pH = 7.4): 2.4080055
• Log P: 2.4080067
• 摩尔折射率: 106.6246 cm^3
• 极化性: 32.496025 Å^3
• 极化表面积: 64.08 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: 1.98
• LOG S: -3.06
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 5