1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(hydroxymethyl)azepan-4-ol

• ChemBase ID: 638665
• Molecular Formular: C12H20ClN3O4S
• Molecular Mass: 337.8229
• Monoisotopic Mass: 337.08630482
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C12H20ClN3O4S/c1-9-10(11(13)15(2)14-9)21(19,20)16-6-3-4-12(18,8-17)5-7-16/h17-18H,3-8H2,1-2H3
• InChIKey: UUNAHAVECRETGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(hydroxymethyl)azepan-4-ol
• IUPAC Traditional name: 1-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-4-(hydroxymethyl)azepan-4-ol
• Synonyms: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(hydroxymethyl)-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834594
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.026015
• LogD (pH = 7.4): -1.0259972
• Log P: -1.0259968
• Molar Refractivity: 90.8609 cm^3
• Polarizability: 31.478662 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.02
• LOG S: -1.65
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 2