3-(1,4-diazepane-1-sulfonyl)-N-[1-(1H-pyrazol-1-yl)propan-2-yl]benzamide

• ChemBase ID: 690134
• Molecular Formular: C18H25N5O3S
• Molecular Mass: 391.4878
• Monoisotopic Mass: 391.16781069
• SMILES: S(=O)(=O)(N1CCNCCC1)c1cc(C(=O)NC(Cn2nccc2)C)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)S(=O)(=O)N1CCNCCC1)Cn1cccn1
• InChI: InChI=1S/C18H25N5O3S/c1-15(14-22-10-4-8-20-22)21-18(24)16-5-2-6-17(13-16)27(25,26)23-11-3-7-19-9-12-23/h2,4-6,8,10,13,15,19H,3,7,9,11-12,14H2,1H3,(H,21,24)
• InChIKey: MHFUXDFNPRSMBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-diazepane-1-sulfonyl)-N-[1-(1H-pyrazol-1-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 3-(1,4-diazepane-1-sulfonyl)-N-[1-(pyrazol-1-yl)propan-2-yl]benzamide
• Synonyms: 3-(1,4-diazepan-1-ylsulfonyl)-N-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.094331
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.18942
• LogD (pH = 7.4): -0.455266
• Log P: 0.2711324
• Molar Refractivity: 115.0164 cm^3
• Polarizability: 40.40116 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: 1.09
• LOG S: -2.98
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5