5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 536180
• Molecular Formular: C17H16N6O2
• Molecular Mass: 336.34794
• Monoisotopic Mass: 336.13347378
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)NCCn1nccc1
• Canonical SMILES: O=C(c1noc(c1)Cn1cnc2c1cccc2)NCCn1cccn1
• InChI: InChI=1S/C17H16N6O2/c24-17(18-7-9-23-8-3-6-20-23)15-10-13(25-21-15)11-22-12-19-14-4-1-2-5-16(14)22/h1-6,8,10,12H,7,9,11H2,(H,18,24)
• InChIKey: WEYULWQAIQZAHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-[2-(pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.311402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8992522
• LogD (pH = 7.4): 1.1763116
• Log P: 1.1819474
• Molar Refractivity: 102.3928 cm^3
• Polarizability: 34.921158 Å^3
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.22
• LOG S: -4.37
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 6