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

• ChemBase ID: 622899
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: c1(n(c(nn1)C1CN(Cc2ccc(cc2)CC)CCC1)C)Cn1nccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C21H28N6/c1-3-17-7-9-18(10-8-17)14-26-12-4-6-19(15-26)21-24-23-20(25(21)2)16-27-13-5-11-22-27/h5,7-11,13,19H,3-4,6,12,14-16H2,1-2H3
• InChIKey: GLYVIKLMDIHJNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-ethylphenyl)methyl]-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-[(4-ethylphenyl)methyl]-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(4-ethylbenzyl)-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): -0.42176914
• LogD (pH = 7.4): 1.1604141
• Log P: 2.7915611
• Molar Refractivity: 121.2365 cm^3
• Polarizability: 41.154133 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.85
• LOG S: -3.28
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6