N-[1-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide

• ChemBase ID: 531542
• Molecular Formular: C26H30N6O3
• Molecular Mass: 474.5548
• Monoisotopic Mass: 474.23793885
• SMILES: n1(ncc(c1)NC(=O)CCC(=O)c1ccccc1)CC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCN(CC1)Cc1ncccc1C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C26H30N6O3/c1-20-6-5-11-27-23(20)18-30-12-14-31(15-13-30)26(35)19-32-17-22(16-28-32)29-25(34)10-9-24(33)21-7-3-2-4-8-21/h2-8,11,16-17H,9-10,12-15,18-19H2,1H3,(H,29,34)
• InChIKey: OOMVWWDWWBXMGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide
• IUPAC Traditional name: N-[1-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)pyrazol-4-yl]-4-oxo-4-phenylbutanamide
• Synonyms: N-[1-(2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-oxoethyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.818238
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.76470333
• LogD (pH = 7.4): 1.2725728
• Log P: 1.2851244
• Molar Refractivity: 145.2598 cm^3
• Polarizability: 50.711426 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.14
• LOG S: -3.87
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 9