N-{1-[1-(3-aminopropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-phenylmethanesulfonamide

• ChemBase ID: 327991
• Molecular Formular: C18H25N5O3S
• Molecular Mass: 391.4878
• Monoisotopic Mass: 391.16781069
• SMILES: c1(NS(=O)(=O)Cc2ccccc2)n(ncc1)C1CCN(C(=O)CCN)CC1
• Canonical SMILES: NCCC(=O)N1CCC(CC1)n1nccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C18H25N5O3S/c19-10-6-18(24)22-12-8-16(9-13-22)23-17(7-11-20-23)21-27(25,26)14-15-4-2-1-3-5-15/h1-5,7,11,16,21H,6,8-10,12-14,19H2
• InChIKey: QOWZHCZIUGPBKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.543172
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6272078
• LogD (pH = 7.4): -2.4026525
• Log P: -0.84386593
• Molar Refractivity: 113.4157 cm^3
• Polarizability: 40.64144 Å^3
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.88
• LOG S: -2.81
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 6