4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepan-6-ol

• ChemBase ID: 352961
• Molecular Formular: C14H19ClN4O3
• Molecular Mass: 326.77866
• Monoisotopic Mass: 326.11456817
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C14H19ClN4O3/c1-9-5-12(17-22-9)13-11(14(15)18(2)16-13)7-19-3-4-21-8-10(20)6-19/h5,10,20H,3-4,6-8H2,1-2H3
• InChIKey: NLUCWFISLFKVDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-1,4-oxazepan-6-ol
• Synonyms: 4-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.097323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.32679862
• LogD (pH = 7.4): 0.7331957
• Log P: 0.7957553
• Molar Refractivity: 94.3309 cm^3
• Polarizability: 32.728756 Å^3
• Polar Surface Area: 76.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.45
• LOG S: -0.96
• Polar Surface Area: 76.55 Å^2
• Rotatable Bonds: 3