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

• ChemBase ID: 534140
• Molecular Formular: C14H15N7O2
• Molecular Mass: 313.3146
• Monoisotopic Mass: 313.12872276
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCc1nc([nH]n1)N
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C14H15N7O2/c1-23-9-4-2-8(3-5-9)10-6-11(19-18-10)13(22)16-7-12-17-14(15)21-20-12/h2-6H,7H2,1H3,(H,16,22)(H,18,19)(H3,15,17,20,21)
• InChIKey: SPOQEJDAKXXTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.333299
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.7686939
• LogD (pH = 7.4): 0.737859
• Log P: 0.78490835
• Molar Refractivity: 85.9839 cm^3
• Polarizability: 31.959044 Å^3
• Polar Surface Area: 134.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.92
• LOG S: -2.01
• Polar Surface Area: 134.6 Å^2
• Rotatable Bonds: 5