N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 487672
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: n1[nH]c2c(c1CNC(=O)C1ON=C(C1)C(C)C)CCCCC2
• Canonical SMILES: CC(C1=NOC(C1)C(=O)NCc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C16H24N4O2/c1-10(2)13-8-15(22-20-13)16(21)17-9-14-11-6-4-3-5-7-12(11)18-19-14/h10,15H,3-9H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: JFBXDSXPRLJLKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-isopropyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-3-isopropyl-4,5-dihydroisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.142316
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5481915
• LogD (pH = 7.4): 2.5532374
• Log P: 2.5533028
• Molar Refractivity: 84.2818 cm^3
• Polarizability: 32.1092 Å^3
• Polar Surface Area: 79.37 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: 2.66
• LOG S: -3.69
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4