1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase ID: 647403
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)CCCc2c[nH]nc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C(C)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H27N5O/c1-14(2)23-10-8-19-18(23)16-6-4-9-22(13-16)17(24)7-3-5-15-11-20-21-12-15/h8,10-12,14,16H,3-7,9,13H2,1-2H3,(H,20,21)
• InChIKey: KJYUFRNVCIDKIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: 3-(1-isopropyl-1H-imidazol-2-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.8445758
• Log P: 1.8719883
• Molar Refractivity: 94.9724 cm^3
• Polarizability: 36.042152 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.3182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2167627

供应商提供(Chembridge)

• Log P: 1.52
• LOG S: -2.9
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1