(4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

• ChemBase ID: 541585
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: n1(ncc(c1)CN1Cc2c(OCC1)ccc(c2)CO)C(C)C
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C17H23N3O2/c1-13(2)20-10-15(8-18-20)9-19-5-6-22-17-4-3-14(12-21)7-16(17)11-19/h3-4,7-8,10,13,21H,5-6,9,11-12H2,1-2H3
• InChIKey: CYAYODDOTPLMJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol
• IUPAC Traditional name: {4-[(1-isopropylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• Synonyms: {4-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48762357
• LogD (pH = 7.4): 1.65901
• Log P: 1.7438128
• Molar Refractivity: 98.5942 cm^3
• Polarizability: 33.460476 Å^3
• Polar Surface Area: 50.52 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: 0.79
• LOG S: -1.06
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4