N-(1-{[(2,2-diphenylethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

• ChemBase ID: 504247
• Molecular Formular: C29H28N4O3
• Molecular Mass: 480.55762
• Monoisotopic Mass: 480.21614078
• SMILES: n1(ncc(c1)NC(=O)CCC(=O)c1ccccc1)CC(=O)NCC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCC(c1ccccc1)c1ccccc1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C29H28N4O3/c34-27(24-14-8-3-9-15-24)16-17-28(35)32-25-18-31-33(20-25)21-29(36)30-19-26(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,18,20,26H,16-17,19,21H2,(H,30,36)(H,32,35)
• InChIKey: ODTDZMNBHVITLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.818052
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6245286
• LogD (pH = 7.4): 3.6245298
• Log P: 3.6245458
• Molar Refractivity: 151.2725 cm^3
• Polarizability: 53.108463 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.89
• LOG S: -6.73
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 11