3-(azepane-1-sulfonyl)-N-[1-(1H-pyrazol-1-yl)propan-2-yl]benzamide

• ChemBase ID: 689077
• Molecular Formular: C19H26N4O3S
• Molecular Mass: 390.49974
• Monoisotopic Mass: 390.17256171
• SMILES: S(=O)(=O)(N1CCCCCC1)c1cc(C(=O)NC(Cn2nccc2)C)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)S(=O)(=O)N1CCCCCC1)Cn1cccn1
• InChI: InChI=1S/C19H26N4O3S/c1-16(15-22-11-7-10-20-22)21-19(24)17-8-6-9-18(14-17)27(25,26)23-12-4-2-3-5-13-23/h6-11,14,16H,2-5,12-13,15H2,1H3,(H,21,24)
• InChIKey: RZHHGIDLCQGHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-sulfonyl)-N-[1-(1H-pyrazol-1-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 3-(azepane-1-sulfonyl)-N-[1-(pyrazol-1-yl)propan-2-yl]benzamide
• Synonyms: 3-(azepan-1-ylsulfonyl)-N-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.094525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0419037
• LogD (pH = 7.4): 2.0420341
• Log P: 2.0420358
• Molar Refractivity: 116.1386 cm^3
• Polarizability: 40.706726 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -4.24
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5