1-[4-({2-[4-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}methyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 499739
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1(c(ncc1)c1ccc(Cn2nccc2)cc1)CC1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)Cn1ccnc1c1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C21H25N5O/c1-17(27)24-12-7-19(8-13-24)15-25-14-10-22-21(25)20-5-3-18(4-6-20)16-26-11-2-9-23-26/h2-6,9-11,14,19H,7-8,12-13,15-16H2,1H3
• InChIKey: LFTIBFXBUZWRTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({2-[4-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}methyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({2-[4-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl}methyl)piperidin-1-yl]ethanone
• Synonyms: 1-acetyl-4-({2-[4-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}methyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3686937
• LogD (pH = 7.4): 1.9479604
• Log P: 1.9698565
• Molar Refractivity: 127.0674 cm^3
• Polarizability: 40.698936 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: 1.34
• LOG S: -2.99
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5