3-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1H-1,2,4-triazol-5-amine

• ChemBase ID: 787230
• Molecular Formular: C15H14N8
• Molecular Mass: 306.32526
• Monoisotopic Mass: 306.13414249
• SMILES: n12c(nc(cc1NCc1nc([nH]n1)N)c1ccccc1)ccn2
• Canonical SMILES: Nc1[nH]nc(n1)CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C15H14N8/c16-15-20-12(21-22-15)9-17-14-8-11(10-4-2-1-3-5-10)19-13-6-7-18-23(13)14/h1-8,17H,9H2,(H3,16,20,21,22)
• InChIKey: FQCLDCXTOKKKPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-2H-1,2,4-triazol-3-amine
• Synonyms: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.367945
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.0717907
• LogD (pH = 7.4): 2.0447938
• Log P: 2.0880914
• Molar Refractivity: 99.1434 cm^3
• Polarizability: 32.962902 Å^3
• Polar Surface Area: 109.81 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: 0.98
• LOG S: -2.27
• Polar Surface Area: 109.81 Å^2
• Rotatable Bonds: 4