N-(1-{2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-methylfuran-3-carboxamide

• ChemBase ID: 458946
• Molecular Formular: C23H25N5O5
• Molecular Mass: 451.4751
• Monoisotopic Mass: 451.18556893
• SMILES: c1(C(=O)Nc2cn(nc2)CC(=O)N2CCN(C(=O)c3ccc(cc3)OC)CC2)c(occ1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)Cn1ncc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C23H25N5O5/c1-16-20(7-12-33-16)22(30)25-18-13-24-28(14-18)15-21(29)26-8-10-27(11-9-26)23(31)17-3-5-19(32-2)6-4-17/h3-7,12-14H,8-11,15H2,1-2H3,(H,25,30)
• InChIKey: GIFFITJBIOVMAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-methylfuran-3-carboxamide
• IUPAC Traditional name: N-(1-{2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-methylfuran-3-carboxamide
• Synonyms: N-(1-{2-[4-(4-methoxybenzoyl)-1-piperazinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.985253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.72169036
• LogD (pH = 7.4): 0.72170615
• Log P: 0.72170746
• Molar Refractivity: 133.3132 cm^3
• Polarizability: 44.9479 Å^3
• Polar Surface Area: 109.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.55
• LOG S: -3.88
• Polar Surface Area: 109.91 Å^2
• Rotatable Bonds: 5