2-(3-{1-[2-(diethylamino)ethyl]-1H-pyrazol-3-yl}phenyl)pyridine-4-carbonitrile

• ChemBase编号: 775084
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: n1c(ccn1CCN(CC)CC)c1cc(c2nccc(C#N)c2)ccc1
• Canonical SMILES: CCN(CCn1ccc(n1)c1cccc(c1)c1nccc(c1)C#N)CC
• InChI: InChI=1S/C21H23N5/c1-3-25(4-2)12-13-26-11-9-20(24-26)18-6-5-7-19(15-18)21-14-17(16-22)8-10-23-21/h5-11,14-15H,3-4,12-13H2,1-2H3
• InChIKey: XHRJAEIKISFSSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[2-(diethylamino)ethyl]-1H-pyrazol-3-yl}phenyl)pyridine-4-carbonitrile
• IUPAC传统名: 2-(3-{1-[2-(diethylamino)ethyl]pyrazol-3-yl}phenyl)pyridine-4-carbonitrile
• 别名: 2-(3-{1-[2-(diethylamino)ethyl]-1H-pyrazol-3-yl}phenyl)isonicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.527663
• LogD (pH = 7.4): 1.9832944
• Log P: 3.8379414
• 摩尔折射率: 115.5708 cm^3
• 极化性: 42.586624 Å^3
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.31
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 7