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

• ChemBase ID: 396625
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: n1(nc(cc1C)C)CC(NC(=O)CCc1nnc(o1)CCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C22H29N5O3/c1-15-13-17(3)27(26-15)14-16(2)23-20(28)10-12-22-25-24-21(30-22)11-9-18-7-5-6-8-19(18)29-4/h5-8,13,16H,9-12,14H2,1-4H3,(H,23,28)
• InChIKey: BKXMJDQEJMGUGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC Traditional name: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.808575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5377737
• LogD (pH = 7.4): 1.5406984
• Log P: 1.5407358
• Molar Refractivity: 126.4157 cm^3
• Polarizability: 43.284477 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.65
• LOG S: -5.66
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 9