3-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)-2,6-dimethylpyridine

• ChemBase编号: 773478
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(c(onc1C)C)Cn1nc(cc1)c1cc(c2c(nc(cc2)C)C)ccc1
• Canonical SMILES: Cc1ccc(c(n1)C)c1cccc(c1)c1ccn(n1)Cc1c(C)noc1C
• InChI: InChI=1S/C22H22N4O/c1-14-8-9-20(15(2)23-14)18-6-5-7-19(12-18)22-10-11-26(24-22)13-21-16(3)25-27-17(21)4/h5-12H,13H2,1-4H3
• InChIKey: NMMRKVCSACXOJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)-2,6-dimethylpyridine
• IUPAC传统名: 3-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-yl}phenyl)-2,6-dimethylpyridine
• 别名: 3-(3-{1-[(3,5-dimethyl-4-isoxazolyl)methyl]-1H-pyrazol-3-yl}phenyl)-2,6-dimethylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8125014
• LogD (pH = 7.4): 3.5216298
• Log P: 3.5464249
• 摩尔折射率: 117.6837 cm^3
• 极化性: 42.58272 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: 3.63
• LOG S: -4.91
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4