2-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}pyridine-4-carbonitrile

• ChemBase编号: 667874
• 分子式: C14H17N5
• 平均质量: 255.31828
• 单一同位素质量: 255.14839557
• SMILES: c1(c([nH]nc1C)C)CCN(c1nccc(C#N)c1)C
• Canonical SMILES: N#Cc1ccnc(c1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C14H17N5/c1-10-13(11(2)18-17-10)5-7-19(3)14-8-12(9-15)4-6-16-14/h4,6,8H,5,7H2,1-3H3,(H,17,18)
• InChIKey: XBSPSVDITLNDTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.273844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9585482
• LogD (pH = 7.4): 1.9623718
• Log P: 1.9624208
• 摩尔折射率: 77.161 cm^3
• 极化性: 27.772478 Å^3
• 极化表面积: 68.6 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: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.52
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 4