(4-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepan-6-yl)methanol

• ChemBase ID: 452631
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: n1(ncc(c1)CN1CC(COCC1)CO)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1ncc(c1)CN1CCOCC(C1)CO
• InChI: InChI=1S/C20H29N3O2/c1-2-3-4-17-5-7-20(8-6-17)23-14-18(11-21-23)12-22-9-10-25-16-19(13-22)15-24/h5-8,11,14,19,24H,2-4,9-10,12-13,15-16H2,1H3
• InChIKey: JHSMGXVSCZTTJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepan-6-yl)methanol
• IUPAC Traditional name: (4-{[1-(4-butylphenyl)pyrazol-4-yl]methyl}-1,4-oxazepan-6-yl)methanol
• Synonyms: (4-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepan-6-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.358562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92894715
• LogD (pH = 7.4): 2.5949671
• Log P: 2.9927719
• Molar Refractivity: 101.7308 cm^3
• Polarizability: 39.69666 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.46
• LOG S: -3.65
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7