3-(4-benzyl-1H-pyrazol-5-yl)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidine

• ChemBase ID: 819807
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C22H25N5O/c28-22(21-18-9-4-10-19(18)24-26-21)27-11-5-8-16(14-27)20-17(13-23-25-20)12-15-6-2-1-3-7-15/h1-3,6-7,13,16H,4-5,8-12,14H2,(H,23,25)(H,24,26)
• InChIKey: XCSNFCLFLHGHMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.889194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2836988
• LogD (pH = 7.4): 3.2838213
• Log P: 3.283823
• Molar Refractivity: 111.2238 cm^3
• Polarizability: 40.855232 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.1
• LOG S: -3.73
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4