2-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazin-1-yl)-1,3-benzoxazole

• ChemBase ID: 776964
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCN(c2nc3c(o2)cccc3)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C18H19N5O2/c24-17(16-12-4-3-6-13(12)20-21-16)22-8-10-23(11-9-22)18-19-14-5-1-2-7-15(14)25-18/h1-2,5,7H,3-4,6,8-11H2,(H,20,21)
• InChIKey: NZGABXVGKLHNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazin-1-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazin-1-yl)-1,3-benzoxazole
• Synonyms: 2-[4-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperazin-1-yl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5021539
• LogD (pH = 7.4): 2.502161
• Log P: 2.5021613
• Molar Refractivity: 93.8449 cm^3
• Polarizability: 35.48964 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.61
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 2