4-(3-{[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]formamido}propyl)-1,2,5-oxadiazole-3-carboxylic acid

• ChemBase ID: 473515
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCCc2c(non2)C(=O)O)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCCc1nonc1C(=O)O
• InChI: InChI=1S/C18H19N5O4/c1-11-10-12(2)23(20-11)14-7-5-13(6-8-14)17(24)19-9-3-4-15-16(18(25)26)22-27-21-15/h5-8,10H,3-4,9H2,1-2H3,(H,19,24)(H,25,26)
• InChIKey: MAVWOQBVQFYPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]formamido}propyl)-1,2,5-oxadiazole-3-carboxylic acid
• IUPAC Traditional name: 4-(3-{[4-(3,5-dimethylpyrazol-1-yl)phenyl]formamido}propyl)-1,2,5-oxadiazole-3-carboxylic acid
• Synonyms: 4-(3-{[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]amino}propyl)-1,2,5-oxadiazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7994988
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.34501097
• LogD (pH = 7.4): -1.8658477
• Log P: 1.0617154
• Molar Refractivity: 98.9356 cm^3
• Polarizability: 36.420902 Å^3
• Polar Surface Area: 123.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.15
• LOG S: -4.58
• Polar Surface Area: 123.14 Å^2
• Rotatable Bonds: 7