3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methylbenzoyl)piperidine

• ChemBase ID: 489586
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2c(C)cccc2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1ccccc1C)Cn1cccn1
• InChI: InChI=1S/C20H24N6O/c1-15-7-3-4-9-17(15)20(27)25-11-5-8-16(13-25)19-23-22-18(24(19)2)14-26-12-6-10-21-26/h3-4,6-7,9-10,12,16H,5,8,11,13-14H2,1-2H3
• InChIKey: PSCYALZBZLNKIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methylbenzoyl)piperidine
• IUPAC Traditional name: 3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbenzoyl)piperidine
• Synonyms: 1-(2-methylbenzoyl)-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.703304
• LogD (pH = 7.4): 1.7035844
• Log P: 1.703588
• Molar Refractivity: 116.9646 cm^3
• Polarizability: 38.865173 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.95
• LOG S: -2.67
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4