N-[1-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-4-phenylbutanamide

• ChemBase ID: 536348
• Molecular Formular: C26H36N6O
• Molecular Mass: 448.60364
• Monoisotopic Mass: 448.2950598
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]c(c2)CC(C)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1)C
• InChI: InChI=1S/C26H36N6O/c1-20(2)17-22-18-23(30-29-22)19-31-15-12-24(13-16-31)32-25(11-14-27-32)28-26(33)10-6-9-21-7-4-3-5-8-21/h3-5,7-8,11,14,18,20,24H,6,9-10,12-13,15-17,19H2,1-2H3,(H,28,33)(H,29,30)
• InChIKey: SFGSRGSDKRIBAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.465821
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3889015
• LogD (pH = 7.4): 3.8486018
• Log P: 4.042191
• Molar Refractivity: 145.0538 cm^3
• Polarizability: 50.75137 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.83
• LOG S: -7.02
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 9