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

• ChemBase ID: 502801
• Molecular Formular: C23H28N6O3
• Molecular Mass: 436.50682
• Monoisotopic Mass: 436.22228879
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cn2nc(cc2)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)Nc1ccnn1C1CCN(CC1)C(=O)Cn1ccc(n1)C)c1ccccc1
• InChI: InChI=1S/C23H28N6O3/c1-17-9-15-28(26-17)16-21(30)27-13-10-19(11-14-27)29-20(8-12-24-29)25-23(31)22(32-2)18-6-4-3-5-7-18/h3-9,12,15,19,22H,10-11,13-14,16H2,1-2H3,(H,25,31)
• InChIKey: DNASBOLDNQYHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7076845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.97696525
• LogD (pH = 7.4): 0.9779066
• Log P: 0.97792065
• Molar Refractivity: 142.6051 cm^3
• Polarizability: 45.70032 Å^3
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.69
• LOG S: -5.29
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 6