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

• ChemBase ID: 333493
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: C(=O)(N1CCN(Cc2cc(n3nccc3)ccc2)CCC1)c1occc1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H22N4O2/c25-20(19-7-2-14-26-19)23-10-4-9-22(12-13-23)16-17-5-1-6-18(15-17)24-11-3-8-21-24/h1-3,5-8,11,14-15H,4,9-10,12-13,16H2
• InChIKey: GTUZXVZTTYKISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.002533111
• LogD (pH = 7.4): 1.6588283
• Log P: 2.0488558
• Molar Refractivity: 101.2105 cm^3
• Polarizability: 38.545002 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.12
• LOG S: -3.57
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 4