3-{[(2R)-2-methylpiperazin-1-yl]sulfonyl}-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase ID: 601160
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(N1[C@@H](CNCC1)C)c1cc(C(=O)NCCn2nccc2)ccc1
• Canonical SMILES: C[C@@H]1CNCCN1S(=O)(=O)c1cccc(c1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C17H23N5O3S/c1-14-13-18-7-11-22(14)26(24,25)16-5-2-4-15(12-16)17(23)19-8-10-21-9-3-6-20-21/h2-6,9,12,14,18H,7-8,10-11,13H2,1H3,(H,19,23)/t14-/m1/s1
• InChIKey: MOPHTEACGMHLKO-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R)-2-methylpiperazin-1-yl]sulfonyl}-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC Traditional name: 3-[(2R)-2-methylpiperazin-1-ylsulfonyl]-N-[2-(pyrazol-1-yl)ethyl]benzamide
• Synonyms: 3-{[(2R)-2-methylpiperazin-1-yl]sulfonyl}-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.988246
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6072614
• LogD (pH = 7.4): -0.055293962
• Log P: 0.21117267
• Molar Refractivity: 110.151 cm^3
• Polarizability: 38.56729 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.9
• LOG S: -2.72
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5