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

• ChemBase ID: 481902
• Molecular Formular: C20H25FN6
• Molecular Mass: 368.4511032
• Monoisotopic Mass: 368.21247305
• SMILES: c1(n(c(nn1)C1CN(Cc2c(ccc(c2)F)C)CCC1)C)Cn1nccc1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCC(C1)c1nnc(n1C)Cn1cccn1)C
• InChI: InChI=1S/C20H25FN6/c1-15-6-7-18(21)11-17(15)13-26-9-3-5-16(12-26)20-24-23-19(25(20)2)14-27-10-4-8-22-27/h4,6-8,10-11,16H,3,5,9,12-14H2,1-2H3
• InChIKey: SDEAXKUGSPORPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-fluoro-2-methylphenyl)methyl]-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-[(5-fluoro-2-methylphenyl)methyl]-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(5-fluoro-2-methylbenzyl)-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): -0.46429652
• LogD (pH = 7.4): 1.2673231
• Log P: 2.4896944
• Molar Refractivity: 116.8519 cm^3
• Polarizability: 38.974678 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.37
• LOG S: -2.9
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5