N-(1-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

• ChemBase ID: 370566
• Molecular Formular: C25H27N5O5
• Molecular Mass: 477.51238
• Monoisotopic Mass: 477.20121899
• SMILES: N1(C(=O)CN(C(=O)Cn2ncc(c2)NC(=O)CCOc2ccccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C25H27N5O5/c1-34-22-9-5-6-20(14-22)30-12-11-28(17-25(30)33)24(32)18-29-16-19(15-26-29)27-23(31)10-13-35-21-7-3-2-4-8-21/h2-9,14-16H,10-13,17-18H2,1H3,(H,27,31)
• InChIKey: GEPXDUDKCGLWBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide
• IUPAC Traditional name: N-(1-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}pyrazol-4-yl)-3-phenoxypropanamide
• Synonyms: N-(1-{2-[4-(3-methoxyphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771559
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9582631
• LogD (pH = 7.4): 0.9582627
• Log P: 0.95828044
• Molar Refractivity: 140.1581 cm^3
• Polarizability: 49.0136 Å^3
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.71
• LOG S: -4.55
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 8