N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 610081
• Molecular Formular: C19H20N6
• Molecular Mass: 332.4023
• Monoisotopic Mass: 332.17494467
• SMILES: n12c(nc(cc1NCc1cc(n[nH]1)c1ccccc1)CCC)ccn2
• Canonical SMILES: CCCc1cc(NCc2[nH]nc(c2)c2ccccc2)n2c(n1)ccn2
• InChI: InChI=1S/C19H20N6/c1-2-6-15-12-19(25-18(22-15)9-10-21-25)20-13-16-11-17(24-23-16)14-7-4-3-5-8-14/h3-5,7-12,20H,2,6,13H2,1H3,(H,23,24)
• InChIKey: ZWLZJPNBDDKLEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.121386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4730735
• LogD (pH = 7.4): 3.473248
• Log P: 3.4732504
• Molar Refractivity: 109.9818 cm^3
• Polarizability: 38.175026 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.73
• LOG S: -4.81
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 6