[4-(1-benzyl-1H-pyrazole-4-carbonyl)-1,4-oxazepan-6-yl]methanol

• ChemBase ID: 445202
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(C(=O)N2CC(COCC2)CO)cn(nc1)Cc1ccccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H21N3O3/c21-12-15-9-19(6-7-23-13-15)17(22)16-8-18-20(11-16)10-14-4-2-1-3-5-14/h1-5,8,11,15,21H,6-7,9-10,12-13H2
• InChIKey: FFZVWUBJHUCYPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1-benzyl-1H-pyrazole-4-carbonyl)-1,4-oxazepan-6-yl]methanol
• IUPAC Traditional name: [4-(1-benzylpyrazole-4-carbonyl)-1,4-oxazepan-6-yl]methanol
• Synonyms: {4-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-1,4-oxazepan-6-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.357725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5687432
• LogD (pH = 7.4): 0.5687547
• Log P: 0.5687548
• Molar Refractivity: 98.37 cm^3
• Polarizability: 32.98158 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.65
• LOG S: -2.25
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4