3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase ID: 402735
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)CCc1n[nH]c(c1C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C16H19N5O2S/c1-10-11(2)19-20-13(10)5-6-15(22)17-9-14-18-16(23-21-14)8-12-4-3-7-24-12/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,22)(H,19,20)
• InChIKey: JAOAFEIRQULOJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• Synonyms: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6476145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.317949
• LogD (pH = 7.4): 2.3181827
• Log P: 2.318188
• Molar Refractivity: 92.9319 cm^3
• Polarizability: 34.030014 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.24
• LOG S: -2.78
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7