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

• ChemBase编号: 698984
• 分子式: C21H17N5O
• 平均质量: 355.39258
• 单一同位素质量: 355.14331019
• SMILES: c1(c(onc1C)C)Cn1nc(cc1)c1cc(c2c(C#N)cccn2)ccc1
• Canonical SMILES: N#Cc1cccnc1c1cccc(c1)c1ccn(n1)Cc1c(C)noc1C
• InChI: InChI=1S/C21H17N5O/c1-14-19(15(2)27-25-14)13-26-10-8-20(24-26)16-5-3-6-17(11-16)21-18(12-22)7-4-9-23-21/h3-11H,13H2,1-2H3
• InChIKey: AOGNGMGIXNQSKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5254664
• LogD (pH = 7.4): 3.525629
• Log P: 3.525631
• 摩尔折射率: 113.8503 cm^3
• 极化性: 40.864838 Å^3
• 极化表面积: 80.53 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: 2.77
• LOG S: -4.42
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 4