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

• ChemBase ID: 694045
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: N1(C(=O)CCCn2nccc2)CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)CCCc1ccccc1)CCCn1cccn1
• InChI: InChI=1S/C21H30N4O/c26-21(11-5-16-25-17-6-12-22-25)24-15-7-14-23(18-19-24)13-4-10-20-8-2-1-3-9-20/h1-3,6,8-9,12,17H,4-5,7,10-11,13-16,18-19H2
• InChIKey: NBYXSYBGBZGLAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5282822
• LogD (pH = 7.4): 1.2077149
• Log P: 2.409955
• Molar Refractivity: 117.0001 cm^3
• Polarizability: 40.765858 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -4.34
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8