1-cyclobutanecarbonyl-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,4-diazepane

• ChemBase ID: 410490
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C(=O)(N1CCN(Cc2cc(Cn3nccc3)ccc2)CCC1)C1CCC1
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H28N4O/c26-21(20-7-2-8-20)24-11-4-10-23(13-14-24)16-18-5-1-6-19(15-18)17-25-12-3-9-22-25/h1,3,5-6,9,12,15,20H,2,4,7-8,10-11,13-14,16-17H2
• InChIKey: ZWEYQDYHXCUCMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,4-diazepane
• IUPAC Traditional name: 1-cyclobutanecarbonyl-4-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-1,4-diazepane
• Synonyms: 1-(cyclobutylcarbonyl)-4-[3-(1H-pyrazol-1-ylmethyl)benzyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.0915406
• LogD (pH = 7.4): 1.8347883
• Log P: 2.4253142
• Molar Refractivity: 115.3036 cm^3
• Polarizability: 40.02333 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.98
• LOG S: -3.46
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5