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

• ChemBase ID: 780915
• Molecular Formular: C17H17N7O
• Molecular Mass: 335.36318
• Monoisotopic Mass: 335.1494582
• SMILES: n12c(nc(cc1NCCc1[nH]c(=O)[nH]n1)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCc1n[nH]c(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C17H17N7O/c1-11-9-16-19-13(12-5-3-2-4-6-12)10-15(24(16)23-11)18-8-7-14-20-17(25)22-21-14/h2-6,9-10,18H,7-8H2,1H3,(H2,20,21,22,25)
• InChIKey: RZTWGKUMDKFPGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({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-[2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{2-[(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: 8.554818
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7572918
• LogD (pH = 7.4): 1.7308577
• Log P: 1.7579709
• Molar Refractivity: 103.8823 cm^3
• Polarizability: 35.941734 Å^3
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.19
• LOG S: -2.66
• Polar Surface Area: 103.76 Å^2
• Rotatable Bonds: 5