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

• ChemBase ID: 505836
• Molecular Formular: C23H28N6O3
• Molecular Mass: 436.50682
• Monoisotopic Mass: 436.22228879
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cn2nc(cc2)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)Cn1ccc(n1)C)CCOc1ccccc1
• InChI: InChI=1S/C23H28N6O3/c1-18-8-15-28(26-18)17-23(31)27-13-9-19(10-14-27)29-21(7-12-24-29)25-22(30)11-16-32-20-5-3-2-4-6-20/h2-8,12,15,19H,9-11,13-14,16-17H2,1H3,(H,25,30)
• InChIKey: QLPRPIPZMASETE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469342
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.968569
• LogD (pH = 7.4): 0.96951663
• Log P: 0.9695291
• Molar Refractivity: 142.4553 cm^3
• Polarizability: 45.691887 Å^3
• Polar Surface Area: 94.28 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: -5.97
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 8