2-phenyl-N-[1-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 864767
• Molecular Formular: C24H26N6OS
• Molecular Mass: 446.56784
• Monoisotopic Mass: 446.18888048
• SMILES: c1(n(ncc1)C1CCN(Cc2n(c3nccs3)ccc2)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cccn1c1nccs1)Cc1ccccc1
• InChI: InChI=1S/C24H26N6OS/c31-23(17-19-5-2-1-3-6-19)27-22-8-11-26-30(22)20-9-14-28(15-10-20)18-21-7-4-13-29(21)24-25-12-16-32-24/h1-8,11-13,16,20H,9-10,14-15,17-18H2,(H,27,31)
• InChIKey: SBCHXPYHNRBBSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-N-[1-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-phenyl-N-[2-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]acetamide
• Synonyms: 2-phenyl-N-[1-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409969
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1157324
• LogD (pH = 7.4): 2.8742747
• Log P: 3.5382888
• Molar Refractivity: 148.1749 cm^3
• Polarizability: 48.058105 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.62
• LOG S: -6.18
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7