2-(1,2-benzoxazol-3-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}acetamide

• ChemBase ID: 381563
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: n1[nH]c2c(c1CNC(=O)Cc1noc3c1cccc3)CCC2
• Canonical SMILES: O=C(Cc1noc2c1cccc2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H16N4O2/c21-16(8-13-11-4-1-2-7-15(11)22-20-13)17-9-14-10-5-3-6-12(10)18-19-14/h1-2,4,7H,3,5-6,8-9H2,(H,17,21)(H,18,19)
• InChIKey: JEGMQGQGUZNLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}acetamide
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}acetamide
• Synonyms: 2-(1,2-benzisoxazol-3-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.648349
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6787968
• LogD (pH = 7.4): 1.6789078
• Log P: 1.6789094
• Molar Refractivity: 82.1727 cm^3
• Polarizability: 31.602894 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.2
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4