3-[1-(1-hydroxypropan-2-yl)-1H-imidazol-2-yl]benzonitrile

• ChemBase ID: 559768
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: c1(n(ccn1)C(CO)C)c1cc(C#N)ccc1
• Canonical SMILES: OCC(n1ccnc1c1cccc(c1)C#N)C
• InChI: InChI=1S/C13H13N3O/c1-10(9-17)16-6-5-15-13(16)12-4-2-3-11(7-12)8-14/h2-7,10,17H,9H2,1H3
• InChIKey: RMXCBRBVCLIFNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-hydroxypropan-2-yl)-1H-imidazol-2-yl]benzonitrile
• IUPAC Traditional name: 3-[1-(1-hydroxypropan-2-yl)imidazol-2-yl]benzonitrile
• Synonyms: 3-[1-(2-hydroxy-1-methylethyl)-1H-imidazol-2-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.006444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1292473
• LogD (pH = 7.4): 1.6675463
• Log P: 1.6857913
• Molar Refractivity: 75.4438 cm^3
• Polarizability: 25.30066 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.97
• LOG S: -1.95
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 3