2-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)benzonitrile

• ChemBase编号: 539958
• 分子式: C20H15N5O
• 平均质量: 341.366
• 单一同位素质量: 341.12766013
• SMILES: c1(nc(on1)C)Cn1nc(cc1)c1cc(c2c(C#N)cccc2)ccc1
• Canonical SMILES: N#Cc1ccccc1c1cccc(c1)c1ccn(n1)Cc1noc(n1)C
• InChI: InChI=1S/C20H15N5O/c1-14-22-20(24-26-14)13-25-10-9-19(23-25)16-7-4-6-15(11-16)18-8-3-2-5-17(18)12-21/h2-11H,13H2,1H3
• InChIKey: SLHRFZSQCFVVDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)benzonitrile
• IUPAC传统名: 2-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-3-yl}phenyl)benzonitrile
• 别名: 3'-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}-2-biphenylcarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.095129
• LogD (pH = 7.4): 4.095224
• Log P: 4.095225
• 摩尔折射率: 109.7635 cm^3
• 极化性: 39.117584 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: 3.06
• LOG S: -4.57
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 4