(2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 628732
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@H](Cc2nc[nH]c2)N)CC1)c1ccccc1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H24N6O/c21-18(10-16-11-22-13-23-16)20(27)26-8-6-15(7-9-26)19-17(12-24-25-19)14-4-2-1-3-5-14/h1-5,11-13,15,18H,6-10,21H2,(H,22,23)(H,24,25)/t18-/m0/s1
• InChIKey: UFTCVPCQOGVDOJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
• Synonyms: (2S)-3-(1H-imidazol-4-yl)-1-oxo-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.065384
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9914217
• LogD (pH = 7.4): 0.116273046
• Log P: 0.6940239
• Molar Refractivity: 104.6726 cm^3
• Polarizability: 41.235508 Å^3
• Polar Surface Area: 103.69 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: 1.45
• LOG S: -3.1
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 5