(2R)-3-hydroxy-2-[4-phenyl-5-(trimethyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]propanoic acid

• ChemBase ID: 841427
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(c2n(cnc2c2ccccc2)[C@@H](C(=O)O)CO)c(nn(c1C)C)C
• Canonical SMILES: OC[C@@H](n1cnc(c1c1c(C)nn(c1C)C)c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H20N4O3/c1-11-15(12(2)21(3)20-11)17-16(13-7-5-4-6-8-13)19-10-22(17)14(9-23)18(24)25/h4-8,10,14,23H,9H2,1-3H3,(H,24,25)/t14-/m1/s1
• InChIKey: LMJOQRCDPPTENZ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-hydroxy-2-[4-phenyl-5-(trimethyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]propanoic acid
• IUPAC Traditional name: (2R)-3-hydroxy-2-[4-phenyl-5-(trimethylpyrazol-4-yl)imidazol-1-yl]propanoic acid
• Synonyms: (2R)-3-hydroxy-2-[4-phenyl-5-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0236073
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.08672336
• LogD (pH = 7.4): -1.5282778
• Log P: 0.3633538
• Molar Refractivity: 104.4542 cm^3
• Polarizability: 37.78389 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.1
• LOG S: -3.93
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 5