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

• ChemBase编号: 471452
• 分子式: C18H16N4OS
• 平均质量: 336.41084
• 单一同位素质量: 336.10448215
• SMILES: c1(c(onc1C)C)Cn1nc(cc1)c1cc(c2nccs2)ccc1
• Canonical SMILES: Cc1onc(c1Cn1ccc(n1)c1cccc(c1)c1nccs1)C
• InChI: InChI=1S/C18H16N4OS/c1-12-16(13(2)23-21-12)11-22-8-6-17(20-22)14-4-3-5-15(10-14)18-19-7-9-24-18/h3-10H,11H2,1-2H3
• InChIKey: PGBLKSXIZRNMNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5370467
• LogD (pH = 7.4): 3.5376863
• Log P: 3.5376947
• 摩尔折射率: 115.8314 cm^3
• 极化性: 36.993572 Å^3
• 极化表面积: 56.74 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: 3.44
• LOG S: -4.59
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4