2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(3-phenyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 864337
• Molecular Formular: C20H17N7
• Molecular Mass: 355.39588
• Monoisotopic Mass: 355.15454358
• SMILES: c1(c2nc(c(c(c3c(n[nH]c3)c3ccccc3)c2)C#N)N)c(nn(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]nc1c1ccccc1)c1cn(nc1C)C
• InChI: InChI=1S/C20H17N7/c1-12-17(11-27(2)26-12)18-8-14(15(9-21)20(22)24-18)16-10-23-25-19(16)13-6-4-3-5-7-13/h3-8,10-11H,1-2H3,(H2,22,24)(H,23,25)
• InChIKey: IQFCEDXOBJAKGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(3-phenyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(1,3-dimethylpyrazol-4-yl)-4-(3-phenyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(3-phenyl-1H-pyrazol-4-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.478649
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.95353
• LogD (pH = 7.4): 2.9539862
• Log P: 2.9539921
• Molar Refractivity: 116.4835 cm^3
• Polarizability: 42.501278 Å^3
• Polar Surface Area: 109.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.98
• LOG S: -4.6
• Polar Surface Area: 109.2 Å^2
• Rotatable Bonds: 3