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

• ChemBase ID: 369901
• Molecular Formular: C22H28N6O2
• Molecular Mass: 408.49672
• Monoisotopic Mass: 408.22737417
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)CC)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)CC
• InChI: InChI=1S/C22H28N6O2/c1-3-27-16-17(14-24-27)15-26-12-9-19(10-13-26)28-21(8-11-23-28)25-22(29)18-4-6-20(30-2)7-5-18/h4-8,11,14,16,19H,3,9-10,12-13,15H2,1-2H3,(H,25,29)
• InChIKey: ZLNRPZRFLZWWBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814447
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.40933266
• LogD (pH = 7.4): 1.3406672
• Log P: 1.9605577
• Molar Refractivity: 139.9271 cm^3
• Polarizability: 44.03645 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: 1.76
• LOG S: -4.75
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5