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

• ChemBase编号: 504836
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1(nc(cc1C)C)c1cc(c2n(Cc3c(onc3C)C)ccn2)ccc1
• Canonical SMILES: Cc1cc(n(n1)c1cccc(c1)c1nccn1Cc1c(C)noc1C)C
• InChI: InChI=1S/C20H21N5O/c1-13-10-14(2)25(22-13)18-7-5-6-17(11-18)20-21-8-9-24(20)12-19-15(3)23-26-16(19)4/h5-11H,12H2,1-4H3
• InChIKey: UQZWSOBGYCVHOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3773408
• LogD (pH = 7.4): 2.9213068
• Log P: 2.939922
• 摩尔折射率: 112.9098 cm^3
• 极化性: 38.87219 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: 2.88
• LOG S: -4.19
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4