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

• ChemBase ID: 322526
• Molecular Formular: C23H30N6O2
• Molecular Mass: 422.5233
• Monoisotopic Mass: 422.24302423
• SMILES: c1(n(ncc1)C1CCN(Cc2n(ccn2)CC)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1nccn1CC
• InChI: InChI=1S/C23H30N6O2/c1-3-28-16-13-24-21(28)17-27-14-10-19(11-15-27)29-20(9-12-25-29)26-23(30)22(31-2)18-7-5-4-6-8-18/h4-9,12-13,16,19,22H,3,10-11,14-15,17H2,1-2H3,(H,26,30)
• InChIKey: VNSUCIKXXIPAIT-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-methoxy-2-phenylacetamide
• IUPAC Traditional name: N-(2-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methoxy-2-phenylacetamide
• Synonyms: N-(1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methoxy-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.707688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31869003
• LogD (pH = 7.4): 1.6172403
• Log P: 1.7768748
• Molar Refractivity: 131.8798 cm^3
• Polarizability: 45.918903 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.25
• LOG S: -4.63
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6