N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase ID: 491632
• Molecular Formular: C26H36N6O
• Molecular Mass: 448.60364
• Monoisotopic Mass: 448.2950598
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(n2c(NC(=O)CCCc3ccccc3)ccn2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1)C
• InChI: InChI=1S/C26H36N6O/c1-4-31-21(3)24(20(2)29-31)19-30-17-14-23(15-18-30)32-25(13-16-27-32)28-26(33)12-8-11-22-9-6-5-7-10-22/h5-7,9-10,13,16,23H,4,8,11-12,14-15,17-19H2,1-3H3,(H,28,33)
• InChIKey: XOLODEXEDBARLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.5592972
• LogD (pH = 7.4): 2.328299
• Log P: 3.318463
• Molar Refractivity: 156.4585 cm^3
• Polarizability: 50.58896 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.525892
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.09
• LOG S: -6.96
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1