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

• ChemBase ID: 408786
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(C(=O)c2cocc2)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCN(CC1)C(=O)c1cocc1)n1cccn1
• InChI: InChI=1S/C17H22N4O3/c1-2-15(21-9-3-6-18-21)17(23)20-8-4-7-19(10-11-20)16(22)14-5-12-24-13-14/h3,5-6,9,12-13,15H,2,4,7-8,10-11H2,1H3
• InChIKey: MNNHEJNNNHTOSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7390744
• LogD (pH = 7.4): 0.73917764
• Log P: 0.73917896
• Molar Refractivity: 100.0501 cm^3
• Polarizability: 33.539925 Å^3
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.89
• LOG S: -2.37
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 4