1-(3-phenylpropyl)-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepane

• ChemBase ID: 477354
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(C(=O)N2CCN(CCC2)CCCc2ccccc2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-18(2)25-17-20(16-22-25)21(26)24-13-7-12-23(14-15-24)11-6-10-19-8-4-3-5-9-19/h3-5,8-9,16-18H,6-7,10-15H2,1-2H3
• InChIKey: WXZTZLSHIWDRDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-(1-isopropylpyrazole-4-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
• Synonyms: 1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-(3-phenylpropyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.089472696
• LogD (pH = 7.4): 1.8590523
• Log P: 2.8372636
• Molar Refractivity: 117.8847 cm^3
• Polarizability: 40.470047 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: 2.48
• LOG S: -3.9
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6