N-phenyl-3-{[2-(4H-1,2,4-triazol-4-yl)pyridin-4-yl]formamido}propanamide

• ChemBase ID: 633027
• Molecular Formular: C17H16N6O2
• Molecular Mass: 336.34794
• Monoisotopic Mass: 336.13347378
• SMILES: n1(c2cc(C(=O)NCCC(=O)Nc3ccccc3)ccn2)cnnc1
• Canonical SMILES: O=C(Nc1ccccc1)CCNC(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C17H16N6O2/c24-16(22-14-4-2-1-3-5-14)7-9-19-17(25)13-6-8-18-15(10-13)23-11-20-21-12-23/h1-6,8,10-12H,7,9H2,(H,19,25)(H,22,24)
• InChIKey: KAVFCNGAYPRABH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-3-{[2-(4H-1,2,4-triazol-4-yl)pyridin-4-yl]formamido}propanamide
• IUPAC Traditional name: N-phenyl-3-{[2-(1,2,4-triazol-4-yl)pyridin-4-yl]formamido}propanamide
• Synonyms: N-(3-anilino-3-oxopropyl)-2-(4H-1,2,4-triazol-4-yl)isonicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.998689
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.37602404
• LogD (pH = 7.4): 0.37635374
• Log P: 0.37635806
• Molar Refractivity: 105.4156 cm^3
• Polarizability: 34.15094 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.12
• LOG S: -2.86
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 6