5-amino-4-chloro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 619843
• Molecular Formular: C13H12ClN7O
• Molecular Mass: 317.73368
• Monoisotopic Mass: 317.07918572
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NCc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C13H12ClN7O/c14-9-10(19-20-11(9)15)13(22)16-6-8-17-12(21-18-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,16,22)(H3,15,19,20)(H,17,18,21)
• InChIKey: KITHDIVNPACQBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-chloro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-4-chloro-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-4-chloro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.030794
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.3498399
• LogD (pH = 7.4): 1.2618484
• Log P: 1.3510996
• Molar Refractivity: 94.3192 cm^3
• Polarizability: 30.733276 Å^3
• Polar Surface Area: 125.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.66
• LOG S: -2.08
• Polar Surface Area: 125.37 Å^2
• Rotatable Bonds: 4