N-{1-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-phenylmethanesulfonamide

• ChemBase ID: 421142
• Molecular Formular: C19H27N5O3S
• Molecular Mass: 405.51438
• Monoisotopic Mass: 405.18346075
• SMILES: c1(NS(=O)(=O)Cc2ccccc2)n(ncc1)C1CCN(C(=O)C(N)(C)C)CC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCC(CC1)n1nccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C19H27N5O3S/c1-19(2,20)18(25)23-12-9-16(10-13-23)24-17(8-11-21-24)22-28(26,27)14-15-6-4-3-5-7-15/h3-8,11,16,22H,9-10,12-14,20H2,1-2H3
• InChIKey: JWEBRCKPONLLSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-{2-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]pyrazol-3-yl}-1-phenylmethanesulfonamide
• Synonyms: N-{1-[1-(2-methylalanyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.531854
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7093263
• LogD (pH = 7.4): -1.1813626
• Log P: -0.044990107
• Molar Refractivity: 117.9235 cm^3
• Polarizability: 42.47708 Å^3
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.41
• LOG S: -3.36
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 5