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

• ChemBase ID: 519272
• Molecular Formular: C16H15N5O
• Molecular Mass: 293.3232
• Monoisotopic Mass: 293.12766013
• SMILES: c1(c2c(c(nc(c2)c2occc2)N)C#N)cn(nc1)C(C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)C(C)C)c1ccco1
• InChI: InChI=1S/C16H15N5O/c1-10(2)21-9-11(8-19-21)12-6-14(15-4-3-5-22-15)20-16(18)13(12)7-17/h3-6,8-10H,1-2H3,(H2,18,20)
• InChIKey: KZNMGFKQARZWAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(furan-2-yl)-4-[1-(propan-2-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(furan-2-yl)-4-(1-isopropylpyrazol-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2-furyl)-4-(1-isopropyl-1H-pyrazol-4-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.864382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3189394
• LogD (pH = 7.4): 2.3189912
• Log P: 2.318992
• Molar Refractivity: 94.9987 cm^3
• Polarizability: 33.45313 Å^3
• Polar Surface Area: 93.66 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: 2.96
• LOG S: -4.13
• Polar Surface Area: 93.66 Å^2
• Rotatable Bonds: 3