2-amino-6-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-4-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 406562
• Molecular Formular: C19H14ClN7
• Molecular Mass: 375.81436
• Monoisotopic Mass: 375.09992116
• SMILES: c1(cn(nc1)c1ccc(cc1)Cl)c1nc(c(c(c2cn(nc2)C)c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)C)c1cnn(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H14ClN7/c1-26-10-12(8-23-26)16-6-18(25-19(22)17(16)7-21)13-9-24-27(11-13)15-4-2-14(20)3-5-15/h2-6,8-11H,1H3,(H2,22,25)
• InChIKey: MZQJNUPXKZPJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.07217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1751037
• LogD (pH = 7.4): 3.1752238
• Log P: 3.1752255
• Molar Refractivity: 116.6069 cm^3
• Polarizability: 41.828625 Å^3
• Polar Surface Area: 98.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.47
• LOG S: -5.17
• Polar Surface Area: 98.34 Å^2
• Rotatable Bonds: 3