2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-(1-phenyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 557400
• Molecular Formular: C20H15N5O2
• Molecular Mass: 357.3654
• Monoisotopic Mass: 357.12257475
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(c(c(c2oc(cc2)CO)c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)CO)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H15N5O2/c21-9-17-16(19-7-6-15(12-26)27-19)8-18(24-20(17)22)13-10-23-25(11-13)14-4-2-1-3-5-14/h1-8,10-11,26H,12H2,(H2,22,24)
• InChIKey: TVSMVMIKRLABCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-(1-phenyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-(1-phenylpyrazol-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-[5-(hydroxymethyl)-2-furyl]-6-(1-phenyl-1H-pyrazol-4-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.745141
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.356192
• LogD (pH = 7.4): 2.356218
• Log P: 2.3562188
• Molar Refractivity: 101.983 cm^3
• Polarizability: 40.74801 Å^3
• Polar Surface Area: 113.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.85
• LOG S: -4.5
• Polar Surface Area: 113.89 Å^2
• Rotatable Bonds: 4