N-[1-({[(1-benzyl-1H-pyrazol-4-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide

• ChemBase ID: 338435
• Molecular Formular: C26H26N6O3
• Molecular Mass: 470.52304
• Monoisotopic Mass: 470.20663872
• SMILES: n1(ncc(c1)NC(=O)CCC(=O)c1ccccc1)CC(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCc1cnn(c1)Cc1ccccc1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C26H26N6O3/c33-24(22-9-5-2-6-10-22)11-12-25(34)30-23-15-29-32(18-23)19-26(35)27-13-21-14-28-31(17-21)16-20-7-3-1-4-8-20/h1-10,14-15,17-18H,11-13,16,19H2,(H,27,35)(H,30,34)
• InChIKey: FMNBKRLTHJVKCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[(1-benzyl-1H-pyrazol-4-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide
• IUPAC Traditional name: N-[1-({[(1-benzylpyrazol-4-yl)methyl]carbamoyl}methyl)pyrazol-4-yl]-4-oxo-4-phenylbutanamide
• Synonyms: N-[1-(2-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.817728
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9893559
• LogD (pH = 7.4): 1.9894242
• Log P: 1.989441
• Molar Refractivity: 155.4669 cm^3
• Polarizability: 49.842365 Å^3
• Polar Surface Area: 110.91 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.12
• LOG S: -6.07
• Polar Surface Area: 110.91 Å^2
• Rotatable Bonds: 11