4-{1-[(2-methyloxolan-2-yl)methyl]-1H-imidazol-2-yl}pyridine

• ChemBase ID: 735425
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: n1(c(ncc1)c1ccncc1)CC1(OCCC1)C
• Canonical SMILES: CC1(CCCO1)Cn1ccnc1c1ccncc1
• InChI: InChI=1S/C14H17N3O/c1-14(5-2-10-18-14)11-17-9-8-16-13(17)12-3-6-15-7-4-12/h3-4,6-9H,2,5,10-11H2,1H3
• InChIKey: KOVCADIYXLAUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2-methyloxolan-2-yl)methyl]-1H-imidazol-2-yl}pyridine
• IUPAC Traditional name: 4-{1-[(2-methyloxolan-2-yl)methyl]imidazol-2-yl}pyridine
• Synonyms: 4-{1-[(2-methyltetrahydrofuran-2-yl)methyl]-1H-imidazol-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0182813
• LogD (pH = 7.4): 1.5667065
• Log P: 1.5847154
• Molar Refractivity: 79.7471 cm^3
• Polarizability: 27.443071 Å^3
• Polar Surface Area: 39.94 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: 0.79
• LOG S: -1.65
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3