N-(1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxybenzamide

• ChemBase ID: 487177
• Molecular Formular: C22H28N6O2
• Molecular Mass: 408.49672
• Monoisotopic Mass: 408.22737417
• SMILES: c1(n(ncc1)C1CCN(Cc2n(ccn2)CC)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1nccn1CC
• InChI: InChI=1S/C22H28N6O2/c1-3-27-15-12-23-21(27)16-26-13-9-17(10-14-26)28-20(8-11-24-28)25-22(29)18-6-4-5-7-19(18)30-2/h4-8,11-12,15,17H,3,9-10,13-14,16H2,1-2H3,(H,25,29)
• InChIKey: LSDBHIAHPHLPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxybenzamide
• IUPAC Traditional name: N-(2-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methoxybenzamide
• Synonyms: N-(1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25301978
• LogD (pH = 7.4): 1.5514803
• Log P: 1.7110701
• Molar Refractivity: 128.2022 cm^3
• Polarizability: 44.046524 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.42
• LOG S: -4.63
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5