2-methoxy-N-{1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 472434
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2(CC2)C)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1(C)CC1
• InChI: InChI=1S/C21H26N4O3/c1-21(10-11-21)20(27)24-13-8-15(9-14-24)25-18(7-12-22-25)23-19(26)16-5-3-4-6-17(16)28-2/h3-7,12,15H,8-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: DMXCBDUZIBXSEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 2-methoxy-N-{2-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 2-methoxy-N-(1-{1-[(1-methylcyclopropyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0140507
• LogD (pH = 7.4): 2.01412
• Log P: 2.0141213
• Molar Refractivity: 117.8339 cm^3
• Polarizability: 40.448647 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -4.59
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4