N-(2-{[2-(1H-imidazol-2-yl)phenyl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase ID: 468560
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: c1(c2c(C(=O)NCCNC(=O)c3cnccc3)cccc2)ncc[nH]1
• Canonical SMILES: O=C(c1cccnc1)NCCNC(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C18H17N5O2/c24-17(13-4-3-7-19-12-13)22-10-11-23-18(25)15-6-2-1-5-14(15)16-20-8-9-21-16/h1-9,12H,10-11H2,(H,20,21)(H,22,24)(H,23,25)
• InChIKey: JOOSRVPZEYLALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[2-(1H-imidazol-2-yl)phenyl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{[2-(1H-imidazol-2-yl)phenyl]formamido}ethyl)pyridine-3-carboxamide
• Synonyms: N-(2-{[2-(1H-imidazol-2-yl)benzoyl]amino}ethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.341297
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.040903613
• LogD (pH = 7.4): 0.5931761
• Log P: 0.6122272
• Molar Refractivity: 103.9967 cm^3
• Polarizability: 35.460793 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.06
• LOG S: -3.01
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6