1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one

• ChemBase ID: 560341
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c1(c2c(CN3CCC(=O)NCC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: O=C1NCCN(CC1)Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C17H18N4O2/c22-16-5-7-21(8-6-18-16)11-13-10-19-20-17(13)15-9-12-3-1-2-4-14(12)23-15/h1-4,9-10H,5-8,11H2,(H,18,22)(H,19,20)
• InChIKey: RBVXQTBPUOKHJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one
• Synonyms: 1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.611428
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.281445
• LogD (pH = 7.4): 0.49119183
• Log P: 1.2912314
• Molar Refractivity: 87.3048 cm^3
• Polarizability: 35.547844 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.71
• LOG S: -2.07
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 3