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

• ChemBase ID: 692685
• Molecular Formular: C20H17N7
• Molecular Mass: 355.39588
• Monoisotopic Mass: 355.15454358
• SMILES: c1(c2nc(c(c(c2)c2ccc(n3nccc3)cc2)C#N)N)c(nn(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)n1cccn1)c1cn(nc1C)C
• InChI: InChI=1S/C20H17N7/c1-13-18(12-26(2)25-13)19-10-16(17(11-21)20(22)24-19)14-4-6-15(7-5-14)27-9-3-8-23-27/h3-10,12H,1-2H3,(H2,22,24)
• InChIKey: VLIUHTGNEGOFQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.19002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.701941
• LogD (pH = 7.4): 2.7025433
• Log P: 2.702551
• Molar Refractivity: 116.3936 cm^3
• Polarizability: 41.778282 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: 3.13
• LOG S: -4.73
• Polar Surface Area: 98.34 Å^2
• Rotatable Bonds: 3