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

• ChemBase ID: 844155
• Molecular Formular: C25H34N6O2
• Molecular Mass: 450.57646
• Monoisotopic Mass: 450.27432436
• SMILES: c1(n(ncc1)C1CCN(Cc2nc([nH]c2)CCCC)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C25H34N6O2/c1-3-4-10-22-26-17-20(28-22)18-30-15-12-21(13-16-30)31-23(11-14-27-31)29-25(32)24(33-2)19-8-6-5-7-9-19/h5-9,11,14,17,21,24H,3-4,10,12-13,15-16,18H2,1-2H3,(H,26,28)(H,29,32)
• InChIKey: CCSRYMWFQABPGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.60606
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1370219
• LogD (pH = 7.4): 2.6202996
• Log P: 2.9174342
• Molar Refractivity: 140.6549 cm^3
• Polarizability: 49.602158 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.56
• LOG S: -5.69
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 7