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

• ChemBase ID: 824073
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: n1(c2nc(C(=O)N3CCC(c4n(ccn4)CC)CC3)ccc2)cnnc1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C18H21N7O/c1-2-23-11-8-19-17(23)14-6-9-24(10-7-14)18(26)15-4-3-5-16(22-15)25-12-20-21-13-25/h3-5,8,11-14H,2,6-7,9-10H2,1H3
• InChIKey: QXNANPYJGIYGPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-6-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 2-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-6-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 2-{[4-(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): 0.008759302
• LogD (pH = 7.4): 0.6605652
• Log P: 0.6913674
• Molar Refractivity: 109.716 cm^3
• Polarizability: 36.323563 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: -0.66
• LOG S: -2.51
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 4