1-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-4-phenyl-1,4-diazepane

• ChemBase ID: 474693
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN1CCN(c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)N1CCCN(CC1)Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N4O2/c1-2-5-19(6-3-1)26-10-4-9-25(11-12-26)15-18-14-23-24-22(18)17-7-8-20-21(13-17)28-16-27-20/h1-3,5-8,13-14H,4,9-12,15-16H2,(H,23,24)
• InChIKey: AYSAVMSFOHVWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5560344
• LogD (pH = 7.4): 2.2139518
• Log P: 3.6733353
• Molar Refractivity: 110.2332 cm^3
• Polarizability: 43.142223 Å^3
• Polar Surface Area: 53.62 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: 3.35
• LOG S: -3.83
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 4