4-(1-benzyl-1H-imidazol-2-yl)-1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase ID: 433509
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)Cc3ccccc3)CC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-2-26-19(8-11-23-26)21(27)24-13-9-18(10-14-24)20-22-12-15-25(20)16-17-6-4-3-5-7-17/h3-8,11-12,15,18H,2,9-10,13-14,16H2,1H3
• InChIKey: GCEJHNZWKHCKHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzyl-1H-imidazol-2-yl)-1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC Traditional name: 4-(1-benzylimidazol-2-yl)-1-(2-ethylpyrazole-3-carbonyl)piperidine
• Synonyms: 4-(1-benzyl-1H-imidazol-2-yl)-1-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.537059
• LogD (pH = 7.4): 2.1702158
• Log P: 2.1983535
• Molar Refractivity: 117.1603 cm^3
• Polarizability: 39.819702 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.64
• LOG S: -2.4
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5