3-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]pyridine

• ChemBase ID: 718603
• Molecular Formular: C16H13N3O
• Molecular Mass: 263.29392
• Monoisotopic Mass: 263.10586205
• SMILES: c1(C(=O)c2cc(c3cnccc3)ccc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)c1cccc(c1)c1cccnc1
• InChI: InChI=1S/C16H13N3O/c1-19-9-8-18-16(19)15(20)13-5-2-4-12(10-13)14-6-3-7-17-11-14/h2-11H,1H3
• InChIKey: LUDOPWIGBNYPSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]pyridine
• IUPAC Traditional name: 3-[3-(1-methylimidazole-2-carbonyl)phenyl]pyridine
• Synonyms: (1-methyl-1H-imidazol-2-yl)(3-pyridin-3-ylphenyl)methanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2700827
• LogD (pH = 7.4): 2.3438911
• Log P: 2.3449028
• Molar Refractivity: 76.9415 cm^3
• Polarizability: 30.642977 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.18
• LOG S: -2.98
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3