1-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-1H-imidazole-4-carboxamide

• ChemBase ID: 1859
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: c1n(cnc1C(=O)N)[C@@H](CO)CCc1ccccc1
• Canonical SMILES: OC[C@H](n1cnc(c1)C(=O)N)CCc1ccccc1
• InChI: InChI=1S/C14H17N3O2/c15-14(19)13-8-17(10-16-13)12(9-18)7-6-11-4-2-1-3-5-11/h1-5,8,10,12,18H,6-7,9H2,(H2,15,19)/t12-/m1/s1
• InChIKey: ZUYUIKKHHBEVHL-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-1H-imidazole-4-carboxamide
• IUPAC Traditional name: 1-[(2R)-1-hydroxy-4-phenylbutan-2-yl]imidazole-4-carboxamide
• Synonyms: 1-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-1H-imidazole-4-carboxamide; FR221647

Database IDs

• PubChem SID: 46507568; 160965314
• PubChem CID: 447340

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1380891
• LogD (pH = 7.4): 1.1422569
• Log P: 1.1423105
• Molar Refractivity: 72.547 cm^3
• Polarizability: 27.415295 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.86
• LOG S: -2.61
• Solubility (Water): 6.44e-01 g/l

DETAILS

DrugBank - DB02096

Drug information: experimental