6-[({[4-(1H-pyrazol-1-yl)phenyl]methyl}amino)methyl]-1,4-oxazepan-6-ol

• ChemBase ID: 403600
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1(nccc1)c1ccc(cc1)CNCC1(O)CNCCOC1
• Canonical SMILES: OC1(CNCc2ccc(cc2)n2cccn2)CNCCOC1
• InChI: InChI=1S/C16H22N4O2/c21-16(11-17-7-9-22-13-16)12-18-10-14-2-4-15(5-3-14)20-8-1-6-19-20/h1-6,8,17-18,21H,7,9-13H2
• InChIKey: XUBAJBIFURQLPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[({[4-(1H-pyrazol-1-yl)phenyl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-[({[4-(pyrazol-1-yl)phenyl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• Synonyms: 6-({[4-(1H-pyrazol-1-yl)benzyl]amino}methyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.301771
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.71789
• LogD (pH = 7.4): -2.0836234
• Log P: 0.32794306
• Molar Refractivity: 85.3187 cm^3
• Polarizability: 33.927906 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.3
• LOG S: 0.13
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 5