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

• ChemBase ID: 857039
• Molecular Formular: C17H17N7O
• Molecular Mass: 335.36318
• Monoisotopic Mass: 335.1494582
• SMILES: n12c(nc(cc1NC(c1[nH]c(=O)[nH]n1)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NC(c1n[nH]c(=O)[nH]1)C)c1ccccc1
• InChI: InChI=1S/C17H17N7O/c1-10-8-14-19-13(12-6-4-3-5-7-12)9-15(24(14)23-10)18-11(2)16-20-17(25)22-21-16/h3-9,11,18H,1-2H3,(H2,20,21,22,25)
• InChIKey: XAHNRNPNKVLKID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.383537
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.088876
• LogD (pH = 7.4): 2.0501812
• Log P: 2.0897224
• Molar Refractivity: 103.6768 cm^3
• Polarizability: 35.941544 Å^3
• Polar Surface Area: 95.71 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: 1.23
• LOG S: -2.7
• Polar Surface Area: 103.76 Å^2
• Rotatable Bonds: 4