(2S)-2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]-3-phenylpropanamide

• ChemBase ID: 314088
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: c1(n([C@H](C(=O)N)Cc2ccccc2)ccn1)c1n(ccn1)C
• Canonical SMILES: NC(=O)[C@@H](n1ccnc1c1nccn1C)Cc1ccccc1
• InChI: InChI=1S/C16H17N5O/c1-20-9-7-18-15(20)16-19-8-10-21(16)13(14(17)22)11-12-5-3-2-4-6-12/h2-10,13H,11H2,1H3,(H2,17,22)/t13-/m0/s1
• InChIKey: BDQBDSBCYQGNDO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-3-phenylpropanamide
• Synonyms: (2S)-2-(1'-methyl-1H,1'H-2,2'-biimidazol-1-yl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.865848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3677485
• LogD (pH = 7.4): 1.480423
• Log P: 1.4821043
• Molar Refractivity: 103.8477 cm^3
• Polarizability: 31.639273 Å^3
• Polar Surface Area: 78.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -2.73
• Polar Surface Area: 78.73 Å^2
• Rotatable Bonds: 5