N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-cyclopropyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 687266
• Molecular Formular: C14H13N5O2
• Molecular Mass: 283.28532
• Monoisotopic Mass: 283.10692468
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1cc2c(non2)cc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C14H13N5O2/c20-14(13-6-11(16-17-13)9-2-3-9)15-7-8-1-4-10-12(5-8)19-21-18-10/h1,4-6,9H,2-3,7H2,(H,15,20)(H,16,17)
• InChIKey: DOIWKFRZHINEBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-cyclopropyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-cyclopropyl-2H-pyrazole-3-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-cyclopropyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.711885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2572911
• LogD (pH = 7.4): 1.2553474
• Log P: 1.2574095
• Molar Refractivity: 76.2781 cm^3
• Polarizability: 28.791279 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.46
• LOG S: -3.37
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 4