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

• ChemBase ID: 663821
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: C(=O)(N1CCN(CCC1)CCCc1ccccc1)CCn1nccc1
• Canonical SMILES: O=C(N1CCCN(CC1)CCCc1ccccc1)CCn1cccn1
• InChI: InChI=1S/C20H28N4O/c25-20(10-16-24-15-5-11-21-24)23-14-6-13-22(17-18-23)12-4-9-19-7-2-1-3-8-19/h1-3,5,7-8,11,15H,4,6,9-10,12-14,16-18H2
• InChIKey: JHNZALBYESAEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 1-(3-phenylpropyl)-4-[3-(1H-pyrazol-1-yl)propanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.81694186
• LogD (pH = 7.4): 0.9190541
• Log P: 2.1212938
• Molar Refractivity: 112.2451 cm^3
• Polarizability: 38.92204 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -4.05
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7