2-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-6-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 793414
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: n1(c2nc(C(=O)N3CC(c4n(ccn4)CC)CCC3)ccc2)cnnc1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C18H21N7O/c1-2-23-10-8-19-17(23)14-5-4-9-24(11-14)18(26)15-6-3-7-16(22-15)25-12-20-21-13-25/h3,6-8,10,12-14H,2,4-5,9,11H2,1H3
• InChIKey: CEYVFSQUTIBEFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-6-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 2-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-6-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 2-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-6-(4H-1,2,4-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.17835443
• LogD (pH = 7.4): 0.8182222
• Log P: 0.84727484
• Molar Refractivity: 109.562 cm^3
• Polarizability: 36.32347 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.62
• LOG S: -2.54
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 4