5-acetyl-N-(1-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)thiophene-2-carboxamide

• ChemBase ID: 414507
• Molecular Formular: C24H26N4O4S
• Molecular Mass: 466.55264
• Monoisotopic Mass: 466.16747633
• SMILES: s1c(C(=O)Nc2cn(nc2)CC(=O)N2CC(OCc3ccccc3)CCC2)ccc1C(=O)C
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccc1)Cn1ncc(c1)NC(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C24H26N4O4S/c1-17(29)21-9-10-22(33-21)24(31)26-19-12-25-28(13-19)15-23(30)27-11-5-8-20(14-27)32-16-18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,20H,5,8,11,14-16H2,1H3,(H,26,31)
• InChIKey: WJPFZGOZXKJPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-(1-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-(1-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)thiophene-2-carboxamide
• Synonyms: 5-acetyl-N-(1-{2-[3-(benzyloxy)-1-piperidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.3574014
• Log P: 2.357414
• Molar Refractivity: 138.1392 cm^3
• Polarizability: 47.711353 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.920791
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3573968

供应商提供(Chembridge)

• Log P: 2.61
• LOG S: -5.43
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1