3-amino-N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 559671
• Molecular Formular: C14H15N7O
• Molecular Mass: 297.3152
• Monoisotopic Mass: 297.13380814
• SMILES: c1(nc(n[nH]1)N)C(=O)N(Cc1c(n[nH]c1)c1ccccc1)C
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)N(Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C14H15N7O/c1-21(13(22)12-17-14(15)20-19-12)8-10-7-16-18-11(10)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,16,18)(H3,15,17,19,20)
• InChIKey: SLQWCIDYJQLWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8466687
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1760203
• LogD (pH = 7.4): 1.0490643
• Log P: 1.1780404
• Molar Refractivity: 84.9791 cm^3
• Polarizability: 31.266901 Å^3
• Polar Surface Area: 116.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.19
• LOG S: -2.84
• Polar Surface Area: 116.58 Å^2
• Rotatable Bonds: 4