2-amino-6-(5-chlorothiophen-2-yl)-4-(1-ethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 340060
• Molecular Formular: C15H12ClN5S
• Molecular Mass: 329.80728
• Monoisotopic Mass: 329.05019409
• SMILES: c1(c(c2cn(nc2)CC)cc(nc1N)c1sc(cc1)Cl)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)CC)c1ccc(s1)Cl
• InChI: InChI=1S/C15H12ClN5S/c1-2-21-8-9(7-19-21)10-5-12(13-3-4-14(16)22-13)20-15(18)11(10)6-17/h3-5,7-8H,2H2,1H3,(H2,18,20)
• InChIKey: NENJMNWBEOPNLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(5-chlorothiophen-2-yl)-4-(1-ethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(5-chlorothiophen-2-yl)-4-(1-ethylpyrazol-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(5-chloro-2-thienyl)-4-(1-ethyl-1H-pyrazol-4-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.01438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3892827
• LogD (pH = 7.4): 3.389358
• Log P: 3.389359
• Molar Refractivity: 99.0436 cm^3
• Polarizability: 35.30239 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: 3.75
• LOG S: -5.07
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 3