3-(2-methoxyphenyl)-N-[1-({[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]propanamide

• ChemBase ID: 840800
• Molecular Formular: C25H26N6O4
• Molecular Mass: 474.51174
• Monoisotopic Mass: 474.20155334
• SMILES: n1c(onc1c1ccccc1)C(NC(=O)Cn1ncc(c1)NC(=O)CCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)NC(c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C25H26N6O4/c1-17(25-29-24(30-35-25)19-9-4-3-5-10-19)27-23(33)16-31-15-20(14-26-31)28-22(32)13-12-18-8-6-7-11-21(18)34-2/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,27,33)(H,28,32)
• InChIKey: JLOPCKHRXYAABJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-N-[1-({[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]propanamide
• IUPAC Traditional name: 3-(2-methoxyphenyl)-N-[1-({[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]propanamide
• Synonyms: 3-(2-methoxyphenyl)-N-[1-(2-oxo-2-{[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino}ethyl)-1H-pyrazol-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.593096
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.2366467
• LogD (pH = 7.4): 3.2366376
• Log P: 3.236664
• Molar Refractivity: 152.8747 cm^3
• Polarizability: 49.544933 Å^3
• Polar Surface Area: 124.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.44
• LOG S: -5.97
• Polar Surface Area: 124.17 Å^2
• Rotatable Bonds: 9