4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

• ChemBase ID: 780471
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: c1(n(nc(n1)Cc1sccc1)C1CCN(CC1)C)c1c(onc1CC)C
• Canonical SMILES: CCc1noc(c1c1nc(nn1C1CCN(CC1)C)Cc1cccs1)C
• InChI: InChI=1S/C19H25N5OS/c1-4-16-18(13(2)25-22-16)19-20-17(12-15-6-5-11-26-15)21-24(19)14-7-9-23(3)10-8-14/h5-6,11,14H,4,7-10,12H2,1-3H3
• InChIKey: UJOKZUNOSIMKEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine
• IUPAC Traditional name: 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine
• Synonyms: 4-[5-(3-ethyl-5-methylisoxazol-4-yl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.229601
• LogD (pH = 7.4): 1.9093167
• Log P: 3.4573066
• Molar Refractivity: 126.7345 cm^3
• Polarizability: 39.667274 Å^3
• Polar Surface Area: 59.98 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: 3.2
• LOG S: -3.63
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5