2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-6-(3-methylphenyl)pyridine-3-carbonitrile

• ChemBase ID: 687394
• Molecular Formular: C18H17N5
• Molecular Mass: 303.36108
• Monoisotopic Mass: 303.14839557
• SMILES: c1(c(c2cn(nc2)CC)cc(nc1N)c1cc(ccc1)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)CC)c1cccc(c1)C
• InChI: InChI=1S/C18H17N5/c1-3-23-11-14(10-21-23)15-8-17(22-18(20)16(15)9-19)13-6-4-5-12(2)7-13/h4-8,10-11H,3H2,1-2H3,(H2,20,22)
• InChIKey: PXOXCCZHIQDMDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-6-(3-methylphenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(1-ethylpyrazol-4-yl)-6-(3-methylphenyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-6-(3-methylphenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.184616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.355231
• LogD (pH = 7.4): 3.355587
• Log P: 3.3555915
• Molar Refractivity: 103.2302 cm^3
• Polarizability: 36.5655 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.76
• LOG S: -4.89
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 3