4-(hydroxymethyl)-1-[4-(1H-pyrazol-1-yl)benzenesulfonyl]azepan-4-ol

• ChemBase ID: 553116
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: S(=O)(=O)(N1CCC(O)(CO)CCC1)c1ccc(n2nccc2)cc1
• Canonical SMILES: OCC1(O)CCCN(CC1)S(=O)(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H21N3O4S/c20-13-16(21)7-1-10-18(12-8-16)24(22,23)15-5-3-14(4-6-15)19-11-2-9-17-19/h2-6,9,11,20-21H,1,7-8,10,12-13H2
• InChIKey: NFTMQCWJKZREJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-[4-(1H-pyrazol-1-yl)benzenesulfonyl]azepan-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)-1-[4-(pyrazol-1-yl)benzenesulfonyl]azepan-4-ol
• Synonyms: 4-(hydroxymethyl)-1-{[4-(1H-pyrazol-1-yl)phenyl]sulfonyl}-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834594
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.18147902
• LogD (pH = 7.4): 0.1815353
• Log P: 0.18153618
• Molar Refractivity: 90.9218 cm^3
• Polarizability: 36.11344 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.42
• LOG S: -2.12
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 3