methyl (2S)-3-carbamoyl-2-{2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazol-1-yl}propanoate

• ChemBase ID: 851451
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: n1(c(ncc1)c1ccc(n2cncc2)cc1)[C@@H](CC(=O)N)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H](n1ccnc1c1ccc(cc1)n1cncc1)CC(=O)N
• InChI: InChI=1S/C17H17N5O3/c1-25-17(24)14(10-15(18)23)22-9-7-20-16(22)12-2-4-13(5-3-12)21-8-6-19-11-21/h2-9,11,14H,10H2,1H3,(H2,18,23)/t14-/m0/s1
• InChIKey: JKKOXGOUSNNYIF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-carbamoyl-2-{2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazol-1-yl}propanoate
• IUPAC Traditional name: methyl (2S)-3-carbamoyl-2-{2-[4-(imidazol-1-yl)phenyl]imidazol-1-yl}propanoate
• Synonyms: methyl (2S)-4-amino-2-{2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazol-1-yl}-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.039948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47562236
• LogD (pH = 7.4): 0.5549546
• Log P: 0.61027366
• Molar Refractivity: 110.1647 cm^3
• Polarizability: 35.67481 Å^3
• Polar Surface Area: 105.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -2.49
• Polar Surface Area: 105.03 Å^2
• Rotatable Bonds: 7