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

• ChemBase ID: 405553
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: n1(nc(cc1C)C)CCN(C(=O)CCc1nnc(o1)CCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C22H29N5O3/c1-16-15-17(2)27(25-16)14-13-26(3)22(28)12-11-21-24-23-20(30-21)10-9-18-7-5-6-8-19(18)29-4/h5-8,15H,9-14H2,1-4H3
• InChIKey: AWOLMNWMERLNDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3448579
• LogD (pH = 7.4): 1.3477993
• Log P: 1.3478369
• Molar Refractivity: 126.8936 cm^3
• Polarizability: 43.28449 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.72
• LOG S: -5.13
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 9