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

• ChemBase ID: 591933
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: c1(c(c2cn(nc2)CC=C)cc(nc1N)C(C)(C)C)C#N
• Canonical SMILES: C=CCn1ncc(c1)c1cc(nc(c1C#N)N)C(C)(C)C
• InChI: InChI=1S/C16H19N5/c1-5-6-21-10-11(9-19-21)12-7-14(16(2,3)4)20-15(18)13(12)8-17/h5,7,9-10H,1,6H2,2-4H3,(H2,18,20)
• InChIKey: PFZKIUBPJJSNKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-tert-butyl-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-tert-butyl-4-[1-(prop-2-en-1-yl)pyrazol-4-yl]pyridine-3-carbonitrile
• Synonyms: 4-(1-allyl-1H-pyrazol-4-yl)-2-amino-6-tert-butylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.440205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1124825
• LogD (pH = 7.4): 3.1144183
• Log P: 3.114443
• Molar Refractivity: 96.1328 cm^3
• Polarizability: 32.75799 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.49
• LOG S: -4.5
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 4