2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 524676
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1(nc(c(c1C)CC(=O)N1CCC(c2nnc[nH]2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]cnn1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-14-18(15(2)26(24-14)17-6-4-3-5-7-17)12-19(27)25-10-8-16(9-11-25)20-21-13-22-23-20/h3-7,13,16H,8-12H2,1-2H3,(H,21,22,23)
• InChIKey: OSMWBCXNMLUSMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4-(4H-1,2,4-triazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.889375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98085856
• LogD (pH = 7.4): 0.98071843
• Log P: 0.98199886
• Molar Refractivity: 106.492 cm^3
• Polarizability: 39.82519 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -3.39
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4