1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-(4H-1,2,4-triazol-4-yl)piperidine

• ChemBase ID: 681814
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CCC(n3cnnc3)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C20H24N6O/c1-15-11-16(2)26(23-15)12-17-3-5-18(6-4-17)20(27)24-9-7-19(8-10-24)25-13-21-22-14-25/h3-6,11,13-14,19H,7-10,12H2,1-2H3
• InChIKey: MTMDSGZMABZIMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-(4H-1,2,4-triazol-4-yl)piperidine
• IUPAC Traditional name: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-4-(1,2,4-triazol-4-yl)piperidine
• Synonyms: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-(4H-1,2,4-triazol-4-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7061098
• LogD (pH = 7.4): 0.7091015
• Log P: 0.70913976
• Molar Refractivity: 117.7757 cm^3
• Polarizability: 38.860558 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: 0.33
• LOG S: -3.45
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4