N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 676695
• Molecular Formular: C19H16N6O
• Molecular Mass: 344.36994
• Monoisotopic Mass: 344.13855916
• SMILES: n1c(n[nH]c1CNC(=O)c1ccc(c2n[nH]cc2)cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N6O/c26-19(15-8-6-13(7-9-15)16-10-11-21-23-16)20-12-17-22-18(25-24-17)14-4-2-1-3-5-14/h1-11H,12H2,(H,20,26)(H,21,23)(H,22,24,25)
• InChIKey: AOXNVSJHWDFUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.050638
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2482593
• LogD (pH = 7.4): 3.1647027
• Log P: 3.2496026
• Molar Refractivity: 110.6969 cm^3
• Polarizability: 38.558838 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.39
• LOG S: -3.75
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5