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

• ChemBase ID: 563988
• Molecular Formular: C16H15N7
• Molecular Mass: 305.3372
• Monoisotopic Mass: 305.13889352
• SMILES: n12c(nc(cc1NCc1nc([nH]n1)C)c1ccccc1)ccn2
• Canonical SMILES: Cc1[nH]nc(n1)CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C16H15N7/c1-11-19-14(22-21-11)10-17-16-9-13(12-5-3-2-4-6-12)20-15-7-8-18-23(15)16/h2-9,17H,10H2,1H3,(H,19,21,22)
• InChIKey: WUDCWZWLYKLRJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3884923
• LogD (pH = 7.4): 2.3795466
• Log P: 2.3889892
• Molar Refractivity: 99.4104 cm^3
• Polarizability: 33.59371 Å^3
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -2.7
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 4