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

• ChemBase ID: 678006
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: n1(c2cc(C(=O)N3CC(c4n(ccn4)CC)CCC3)ccn2)cnnc1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C18H21N7O/c1-2-23-9-7-20-17(23)15-4-3-8-24(11-15)18(26)14-5-6-19-16(10-14)25-12-21-22-13-25/h5-7,9-10,12-13,15H,2-4,8,11H2,1H3
• InChIKey: TWFIXMMUZOEEED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2077062
• LogD (pH = 7.4): 0.43236926
• Log P: 0.46142453
• Molar Refractivity: 109.934 cm^3
• Polarizability: 36.318485 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: -1.0
• LOG S: -2.22
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 4