N-(1-{[(2,2-diphenylethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

• ChemBase ID: 607484
• Molecular Formular: C28H28N4O3
• Molecular Mass: 468.54692
• Monoisotopic Mass: 468.21614078
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NCC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCC(c1ccccc1)c1ccccc1)CCOc1ccccc1
• InChI: InChI=1S/C28H28N4O3/c33-27(16-17-35-25-14-8-3-9-15-25)31-24-18-30-32(20-24)21-28(34)29-19-26(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,18,20,26H,16-17,19,21H2,(H,29,34)(H,31,33)
• InChIKey: HKQSZGFJSRLRQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[(2,2-diphenylethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide
• IUPAC Traditional name: N-(1-{[(2,2-diphenylethyl)carbamoyl]methyl}pyrazol-4-yl)-3-phenoxypropanamide
• Synonyms: N-(1-{2-[(2,2-diphenylethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.799343
• LogD (pH = 7.4): 3.7993426
• Log P: 3.7993605
• Molar Refractivity: 147.2236 cm^3
• Polarizability: 51.892067 Å^3
• Polar Surface Area: 85.25 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: 4.24
• LOG S: -6.65
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 11