5-{[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase ID: 390285
• Molecular Formular: C19H17N3O4
• Molecular Mass: 351.35598
• Monoisotopic Mass: 351.12190604
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• InChI: InChI=1S/C19H17N3O4/c23-17(13-9-5-2-6-10-13)14(12-7-3-1-4-8-12)22-18(24)15-16(19(25)26)21-11-20-15/h1-11,14,17,23H,(H,20,21)(H,22,24)(H,25,26)/t14-,17+/m0/s1
• InChIKey: CNKQIUSZVMPTBE-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-{[(1S,2R)-2-hydroxy-1,2-diphenylethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• Synonyms: 5-({[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 2.3327851
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.05710785
• LogD (pH = 7.4): -1.3499206
• Log P: 1.3632059
• Molar Refractivity: 94.6075 cm^3
• Polarizability: 35.83369 Å^3
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 2.81
• LOG S: -4.16
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 6