5-acetyl-N-(1-{[(3,3-diphenylpropyl)carbamoyl]methyl}-1H-pyrazol-4-yl)thiophene-2-carboxamide

• ChemBase ID: 393936
• Molecular Formular: C27H26N4O3S
• Molecular Mass: 486.58534
• Monoisotopic Mass: 486.17256171
• SMILES: s1c(C(=O)Nc2cn(nc2)CC(=O)NCCC(c2ccccc2)c2ccccc2)ccc1C(=O)C
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccc(s1)C(=O)C)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H26N4O3S/c1-19(32)24-12-13-25(35-24)27(34)30-22-16-29-31(17-22)18-26(33)28-15-14-23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,16-17,23H,14-15,18H2,1H3,(H,28,33)(H,30,34)
• InChIKey: OOYFOHPCTOSVGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-(1-{[(3,3-diphenylpropyl)carbamoyl]methyl}-1H-pyrazol-4-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-(1-{[(3,3-diphenylpropyl)carbamoyl]methyl}pyrazol-4-yl)thiophene-2-carboxamide
• Synonyms: 5-acetyl-N-(1-{2-[(3,3-diphenylpropyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.920115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8691847
• LogD (pH = 7.4): 3.869189
• Log P: 3.869202
• Molar Refractivity: 148.9874 cm^3
• Polarizability: 51.775402 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.46
• LOG S: -6.87
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 10