2-[5-(4-phenyl-1,4-diazepane-1-carbonyl)-1H-pyrazol-3-yl]phenol

• ChemBase ID: 619742
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N1CCN(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-20-10-5-4-9-17(20)18-15-19(23-22-18)21(27)25-12-6-11-24(13-14-25)16-7-2-1-3-8-16/h1-5,7-10,15,26H,6,11-14H2,(H,22,23)
• InChIKey: PCTPWCGUZLEAHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-phenyl-1,4-diazepane-1-carbonyl)-1H-pyrazol-3-yl]phenol
• IUPAC Traditional name: 2-[5-(4-phenyl-1,4-diazepane-1-carbonyl)-1H-pyrazol-3-yl]phenol
• Synonyms: 2-{5-[(4-phenyl-1,4-diazepan-1-yl)carbonyl]-1H-pyrazol-3-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.803412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9395165
• LogD (pH = 7.4): 3.0053213
• Log P: 3.0231333
• Molar Refractivity: 106.6538 cm^3
• Polarizability: 40.752586 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.86
• LOG S: -2.0
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3