1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 435298
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(c(C2CN(C(=O)CCn3ncnc3)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1Cc1ccccc1)CCn1cncn1
• InChI: InChI=1S/C20H24N6O/c27-19(8-10-26-15-21-14-23-26)25-9-4-7-17(13-25)20-18(12-22-24-20)11-16-5-2-1-3-6-16/h1-3,5-6,12,14-15,17H,4,7-11,13H2,(H,22,24)
• InChIKey: KENGSZIHOWLNQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: 3-(4-benzyl-1H-pyrazol-5-yl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6203998
• LogD (pH = 7.4): 1.6207585
• Log P: 1.6207632
• Molar Refractivity: 116.601 cm^3
• Polarizability: 39.22799 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -3.23
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6