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

• ChemBase编号: 831919
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(c(onc1C)C)Cn1nc(cc1)c1cc(c2nc(cnc2C)C)ccc1
• Canonical SMILES: Cc1cnc(c(n1)c1cccc(c1)c1ccn(n1)Cc1c(C)noc1C)C
• InChI: InChI=1S/C21H21N5O/c1-13-11-22-15(3)21(23-13)18-7-5-6-17(10-18)20-8-9-26(24-20)12-19-14(2)25-27-16(19)4/h5-11H,12H2,1-4H3
• InChIKey: DCGKELXSFCPTER-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)-2,5-dimethylpyrazine
• IUPAC传统名: 3-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-yl}phenyl)-2,5-dimethylpyrazine
• 别名: 3-(3-{1-[(3,5-dimethyl-4-isoxazolyl)methyl]-1H-pyrazol-3-yl}phenyl)-2,5-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.714425
• LogD (pH = 7.4): 2.7146006
• Log P: 2.7146027
• 摩尔折射率: 115.1548 cm^3
• 极化性: 41.664154 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.28
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4