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

• ChemBase ID: 347610
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: CCC(C(=O)N1CCCN(CC1)CCCc1ccccc1)n1cccn1
• InChI: InChI=1S/C21H30N4O/c1-2-20(25-16-7-12-22-25)21(26)24-15-8-14-23(17-18-24)13-6-11-19-9-4-3-5-10-19/h3-5,7,9-10,12,16,20H,2,6,8,11,13-15,17-18H2,1H3
• InChIKey: CTULAMJAKBZWOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.14467485
• LogD (pH = 7.4): 1.904227
• Log P: 2.9755676
• Molar Refractivity: 116.5636 cm^3
• Polarizability: 40.765232 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: 3.48
• LOG S: -4.76
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7