2-amino-6-(2,4-dichlorophenyl)-4-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 354662
• Molecular Formular: C16H11Cl2N5
• Molecular Mass: 344.19804
• Monoisotopic Mass: 343.03915074
• SMILES: c1(c(c2cn(nc2)C)cc(nc1N)c1c(cc(cc1)Cl)Cl)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)C)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H11Cl2N5/c1-23-8-9(7-21-23)12-5-15(22-16(20)13(12)6-19)11-3-2-10(17)4-14(11)18/h2-5,7-8H,1H3,(H2,20,22)
• InChIKey: LKCLZKZKOKNYKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2,4-dichlorophenyl)-4-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(2,4-dichlorophenyl)-4-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2,4-dichlorophenyl)-4-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.128092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.693327
• LogD (pH = 7.4): 3.69345
• Log P: 3.6934516
• Molar Refractivity: 103.05 cm^3
• Polarizability: 36.617916 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.83
• LOG S: -5.25
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 2