1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 447852
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c1(C2CN(C(=O)CCn3nccc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)CCn1cccn1
• InChI: InChI=1S/C18H27N5O/c1-2-3-10-21-14-9-19-18(21)16-6-4-11-22(15-16)17(24)7-13-23-12-5-8-20-23/h5,8-9,12,14,16H,2-4,6-7,10-11,13,15H2,1H3
• InChIKey: VRIYCKZBWATACQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 3-(1-butyl-1H-imidazol-2-yl)-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.066422
• LogD (pH = 7.4): 1.7053714
• Log P: 1.7342908
• Molar Refractivity: 105.169 cm^3
• Polarizability: 36.043583 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.77
• LOG S: -3.11
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 7