3-{[2-(1-methyl-1H-pyrazol-5-yl)ethyl]sulfamoyl}-N-[(2S)-oxolan-2-ylmethyl]benzamide

• ChemBase ID: 845312
• Molecular Formular: C18H24N4O4S
• Molecular Mass: 392.47256
• Monoisotopic Mass: 392.15182627
• SMILES: S(=O)(=O)(c1cc(C(=O)NC[C@H]2OCCC2)ccc1)NCCc1n(ncc1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ccnn1C)NC[C@@H]1CCCO1
• InChI: InChI=1S/C18H24N4O4S/c1-22-15(7-9-20-22)8-10-21-27(24,25)17-6-2-4-14(12-17)18(23)19-13-16-5-3-11-26-16/h2,4,6-7,9,12,16,21H,3,5,8,10-11,13H2,1H3,(H,19,23)/t16-/m0/s1
• InChIKey: VLEYAFXXTSDXOM-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1-methyl-1H-pyrazol-5-yl)ethyl]sulfamoyl}-N-[(2S)-oxolan-2-ylmethyl]benzamide
• IUPAC Traditional name: 3-{[2-(2-methylpyrazol-3-yl)ethyl]sulfamoyl}-N-[(2S)-oxolan-2-ylmethyl]benzamide
• Synonyms: 3-({[2-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}sulfonyl)-N-[(2S)-tetrahydrofuran-2-ylmethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.882933
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42801747
• LogD (pH = 7.4): 0.4268874
• Log P: 0.42815208
• Molar Refractivity: 113.6013 cm^3
• Polarizability: 39.51779 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.16
• LOG S: -3.51
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7