N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[(piperidin-4-yl)sulfamoyl]benzamide

• ChemBase ID: 479898
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(NC1CCNCC1)c1cc(C(=O)NCc2cn(nc2)C)ccc1
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)NC1CCNCC1
• InChI: InChI=1S/C17H23N5O3S/c1-22-12-13(11-20-22)10-19-17(23)14-3-2-4-16(9-14)26(24,25)21-15-5-7-18-8-6-15/h2-4,9,11-12,15,18,21H,5-8,10H2,1H3,(H,19,23)
• InChIKey: QMMIRPKWYYBXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[(piperidin-4-yl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[(1-methylpyrazol-4-yl)methyl]-3-[(piperidin-4-yl)sulfamoyl]benzamide
• Synonyms: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[(piperidin-4-ylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.667862
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.544546
• LogD (pH = 7.4): -2.8260593
• Log P: -0.8977364
• Molar Refractivity: 110.7601 cm^3
• Polarizability: 38.486374 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.25
• LOG S: -3.48
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5