N-propyl-2-[3-(1H-pyrazol-3-yl)phenyl]pyridine-3-carboxamide

• ChemBase ID: 830804
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: c1(c(c2cc(c3n[nH]cc3)ccc2)nccc1)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1cccnc1c1cccc(c1)c1cc[nH]n1
• InChI: InChI=1S/C18H18N4O/c1-2-9-20-18(23)15-7-4-10-19-17(15)14-6-3-5-13(12-14)16-8-11-21-22-16/h3-8,10-12H,2,9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: LSFUXRKEFHJFSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-2-[3-(1H-pyrazol-3-yl)phenyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-propyl-2-[3-(1H-pyrazol-3-yl)phenyl]pyridine-3-carboxamide
• Synonyms: N-propyl-2-[3-(1H-pyrazol-3-yl)phenyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.410648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0766695
• LogD (pH = 7.4): 3.079519
• Log P: 3.0795555
• Molar Refractivity: 90.3646 cm^3
• Polarizability: 36.559475 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.0
• LOG S: -4.0
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5