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

• ChemBase ID: 496835
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@H](Cc2nc[nH]c2)N)CC1)Cc1ccccc1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C21H26N6O/c22-19(11-18-13-23-14-24-18)21(28)27-8-6-16(7-9-27)20-17(12-25-26-20)10-15-4-2-1-3-5-15/h1-5,12-14,16,19H,6-11,22H2,(H,23,24)(H,25,26)/t19-/m0/s1
• InChIKey: PSYXLJCQIIUEIF-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.084243
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5469078
• LogD (pH = 7.4): 0.5608411
• Log P: 1.1385926
• Molar Refractivity: 109.2736 cm^3
• Polarizability: 41.63803 Å^3
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.48
• LOG S: -3.22
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 6