1-[2-(1-methyl-1H-pyrazol-4-yl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 553819
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c1(cn(nc1)C)c1c(OCC(CN2CCOCC2)O)cccc1
• Canonical SMILES: OC(CN1CCOCC1)COc1ccccc1c1cnn(c1)C
• InChI: InChI=1S/C17H23N3O3/c1-19-11-14(10-18-19)16-4-2-3-5-17(16)23-13-15(21)12-20-6-8-22-9-7-20/h2-5,10-11,15,21H,6-9,12-13H2,1H3
• InChIKey: VHJAPFGJWOFQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-methyl-1H-pyrazol-4-yl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-(1-methylpyrazol-4-yl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-[2-(1-methyl-1H-pyrazol-4-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19047615
• LogD (pH = 7.4): 0.97665817
• Log P: 1.0604692
• Molar Refractivity: 99.6169 cm^3
• Polarizability: 35.52402 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.84
• LOG S: -1.22
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 6