4-{[(1R)-1-carbamoylethyl]sulfamoyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase ID: 507112
• Molecular Formular: C15H19N5O4S
• Molecular Mass: 365.40746
• Monoisotopic Mass: 365.11577511
• SMILES: S(=O)(=O)(N[C@@H](C(=O)N)C)c1ccc(C(=O)NCc2cn(nc2)C)cc1
• Canonical SMILES: NC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C(=O)NCc1cnn(c1)C)C
• InChI: InChI=1S/C15H19N5O4S/c1-10(14(16)21)19-25(23,24)13-5-3-12(4-6-13)15(22)17-7-11-8-18-20(2)9-11/h3-6,8-10,19H,7H2,1-2H3,(H2,16,21)(H,17,22)/t10-/m1/s1
• InChIKey: MOYCNCMEAVDDIA-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R)-1-carbamoylethyl]sulfamoyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 4-{[(1R)-1-carbamoylethyl]sulfamoyl}-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• Synonyms: 4-({[(1R)-2-amino-1-methyl-2-oxoethyl]amino}sulfonyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.859761
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7306904
• LogD (pH = 7.4): -0.73192614
• Log P: -0.73059285
• Molar Refractivity: 103.0044 cm^3
• Polarizability: 35.29179 Å^3
• Polar Surface Area: 136.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.86
• LOG S: -2.44
• Polar Surface Area: 136.18 Å^2
• Rotatable Bonds: 6