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

• ChemBase ID: 479280
• Molecular Formular: C21H22N4O4
• Molecular Mass: 394.42378
• Monoisotopic Mass: 394.1641052
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N4O4/c26-21(18-3-1-10-27-18)25-7-2-6-24(8-9-25)13-16-12-22-23-20(16)15-4-5-17-19(11-15)29-14-28-17/h1,3-5,10-12H,2,6-9,13-14H2,(H,22,23)
• InChIKey: ZZWSHNUUZVXDHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08505604
• LogD (pH = 7.4): 1.6508243
• Log P: 1.9235305
• Molar Refractivity: 107.0673 cm^3
• Polarizability: 41.695656 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.54
• LOG S: -2.8
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4