1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 776924
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: C(=O)(Cn1nccc1)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)CCCc1ccccc1)Cn1cccn1
• InChI: InChI=1S/C19H26N4O/c24-19(17-23-14-5-10-20-23)22-13-6-12-21(15-16-22)11-4-9-18-7-2-1-3-8-18/h1-3,5,7-8,10,14H,4,6,9,11-13,15-17H2
• InChIKey: UXEKSEFCRVTZHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-(pyrazol-1-yl)ethanone
• Synonyms: 1-(3-phenylpropyl)-4-(1H-pyrazol-1-ylacetyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9980399
• LogD (pH = 7.4): 0.75186676
• Log P: 1.884281
• Molar Refractivity: 107.5457 cm^3
• Polarizability: 37.07811 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.6
• LOG S: -3.8
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6