6-cyano-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 550940
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: n1n(cc(c1)CNC(=O)c1cnc(C#N)cc1)CC
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)NCc1cnn(c1)CC
• InChI: InChI=1S/C13H13N5O/c1-2-18-9-10(7-17-18)6-16-13(19)11-3-4-12(5-14)15-8-11/h3-4,7-9H,2,6H2,1H3,(H,16,19)
• InChIKey: ZEOYFYWWVNMMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyano-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-cyano-N-[(1-ethylpyrazol-4-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-cyano-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.48753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5809014
• LogD (pH = 7.4): 0.5809761
• Log P: 0.5809774
• Molar Refractivity: 81.4904 cm^3
• Polarizability: 25.96943 Å^3
• Polar Surface Area: 83.6 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: 0.57
• LOG S: -1.81
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 4