4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase ID: 855935
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: n1(c(nnc1C1CCN(C(=O)c2noc(c2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1noc(c1)C)Cn1cncc1
• InChI: InChI=1S/C18H23N7O2/c1-3-25-16(11-23-9-6-19-12-23)20-21-17(25)14-4-7-24(8-5-14)18(26)15-10-13(2)27-22-15/h6,9-10,12,14H,3-5,7-8,11H2,1-2H3
• InChIKey: RFISEPPMNUYKRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine
• Synonyms: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methylisoxazol-3-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5070973
• LogD (pH = 7.4): -0.04233906
• Log P: 0.018370144
• Molar Refractivity: 101.9938 cm^3
• Polarizability: 36.78491 Å^3
• Polar Surface Area: 94.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.08
• LOG S: -2.28
• Polar Surface Area: 94.87 Å^2
• Rotatable Bonds: 5