N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 428732
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1c(onc1CCNC(=O)c1cc(Cn2nccc2)ccc1)C1OCCC1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H21N5O3/c25-18(15-5-1-4-14(12-15)13-24-10-3-8-21-24)20-9-7-17-22-19(27-23-17)16-6-2-11-26-16/h1,3-5,8,10,12,16H,2,6-7,9,11,13H2,(H,20,25)
• InChIKey: GGIZRYBGQSVCNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: 3-(1H-pyrazol-1-ylmethyl)-N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.919951
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7905629
• LogD (pH = 7.4): 1.7906847
• Log P: 1.7906862
• Molar Refractivity: 111.1683 cm^3
• Polarizability: 37.08908 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.04
• LOG S: -3.15
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 7