2-hydroxy-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]pyridine-3-carboxamide

• ChemBase ID: 665742
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: C(=O)(c1c(nccc1)O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(c1cccnc1O)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C19H20N4O2/c1-14-20-11-13-23(14)12-9-17(15-6-3-2-4-7-15)22-19(25)16-8-5-10-21-18(16)24/h2-8,10-11,13,17H,9,12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: IOXXGGFSSDMYLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-hydroxy-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]pyridine-3-carboxamide
• Synonyms: 2-hydroxy-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.030398
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6320823
• LogD (pH = 7.4): 2.3990576
• Log P: 2.6449735
• Molar Refractivity: 95.7 cm^3
• Polarizability: 36.16307 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -3.33
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6