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

• ChemBase ID: 543263
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: n1n(cc(n1)Cc1ccccc1)C1CCN(Cc2cn(nc2)C)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)n1nnc(c1)Cc1ccccc1
• InChI: InChI=1S/C19H24N6/c1-23-13-17(12-20-23)14-24-9-7-19(8-10-24)25-15-18(21-22-25)11-16-5-3-2-4-6-16/h2-6,12-13,15,19H,7-11,14H2,1H3
• InChIKey: JKPBQVZESCQNAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.30470973
• LogD (pH = 7.4): 1.4597574
• Log P: 2.1650794
• Molar Refractivity: 121.5989 cm^3
• Polarizability: 37.54278 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: 1.27
• LOG S: -1.73
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5