1-[4-(furan-3-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 470067
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: N1(C(=O)Cn2nccc2)CC(CN(Cc2cocc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cn1cccn1)Cc1cocc1
• InChI: InChI=1S/C15H20N4O3/c20-14-9-17(8-13-2-7-22-12-13)5-6-18(10-14)15(21)11-19-4-1-3-16-19/h1-4,7,12,14,20H,5-6,8-11H2
• InChIKey: PSALALJWTYFIGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(furan-3-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(furan-3-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(pyrazol-1-yl)ethanone
• Synonyms: 1-(3-furylmethyl)-4-(1H-pyrazol-1-ylacetyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496572
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8660351
• LogD (pH = 7.4): -0.53237647
• Log P: -0.39899802
• Molar Refractivity: 91.8002 cm^3
• Polarizability: 30.995422 Å^3
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.18
• LOG S: -2.58
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 4