2-amino-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-6-(pyridin-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 404892
• Molecular Formular: C17H14N6
• Molecular Mass: 302.33326
• Monoisotopic Mass: 302.12799448
• SMILES: c1(c(c2cn(nc2)CC=C)cc(nc1N)c1ncccc1)C#N
• Canonical SMILES: C=CCn1ncc(c1)c1cc(nc(c1C#N)N)c1ccccn1
• InChI: InChI=1S/C17H14N6/c1-2-7-23-11-12(10-21-23)13-8-16(15-5-3-4-6-20-15)22-17(19)14(13)9-18/h2-6,8,10-11H,1,7H2,(H2,19,22)
• InChIKey: WWOGYEMXSUFENH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-6-(pyridin-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[1-(prop-2-en-1-yl)pyrazol-4-yl]-6-(pyridin-2-yl)pyridine-3-carbonitrile
• Synonyms: 4-(1-allyl-1H-pyrazol-4-yl)-6-amino-2,2'-bipyridine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.93492
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.383641
• LogD (pH = 7.4): 2.3847754
• Log P: 2.38479
• Molar Refractivity: 100.0742 cm^3
• Polarizability: 35.566822 Å^3
• Polar Surface Area: 93.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.59
• Polar Surface Area: 93.41 Å^2
• Rotatable Bonds: 4