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

• ChemBase ID: 540818
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: S(=O)(=O)(NCC(=O)N)c1cc(C(=O)NCc2cn(nc2)CCC)ccc1
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)NCC(=O)N
• InChI: InChI=1S/C16H21N5O4S/c1-2-6-21-11-12(9-19-21)8-18-16(23)13-4-3-5-14(7-13)26(24,25)20-10-15(17)22/h3-5,7,9,11,20H,2,6,8,10H2,1H3,(H2,17,22)(H,18,23)
• InChIKey: ADHUQDVSQCNEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(carbamoylmethyl)sulfamoyl]-N-[(1-propyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-(carbamoylmethylsulfamoyl)-N-[(1-propylpyrazol-4-yl)methyl]benzamide
• Synonyms: 3-{[(2-amino-2-oxoethyl)amino]sulfonyl}-N-[(1-propyl-1H-pyrazol-4-yl)methyl]benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.855392
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.42011893
• LogD (pH = 7.4): -0.42137343
• Log P: -0.42002678
• Molar Refractivity: 107.7831 cm^3
• Polarizability: 37.117626 Å^3
• Polar Surface Area: 136.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.2
• LOG S: -3.1
• Polar Surface Area: 136.18 Å^2
• Rotatable Bonds: 8