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

• ChemBase ID: 518984
• Molecular Formular: C19H18N6
• Molecular Mass: 330.38642
• Monoisotopic Mass: 330.15929461
• SMILES: n12c(nc(cc1NCc1n[nH]c(c1)C1CC1)c1ccccc1)ccn2
• Canonical SMILES: c1ccc(cc1)c1cc(NCc2n[nH]c(c2)C2CC2)n2c(n1)ccn2
• InChI: InChI=1S/C19H18N6/c1-2-4-13(5-3-1)16-11-19(25-18(22-16)8-9-21-25)20-12-15-10-17(24-23-15)14-6-7-14/h1-5,8-11,14,20H,6-7,12H2,(H,23,24)
• InChIKey: NEGLCGLUVKRUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0715275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9814157
• LogD (pH = 7.4): 2.981575
• Log P: 2.9815772
• Molar Refractivity: 108.1058 cm^3
• Polarizability: 37.44175 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.17
• LOG S: -4.32
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 5