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

• ChemBase ID: 356382
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C17H23N5O/c23-17(16-14-6-3-7-15(14)19-20-16)22-11-2-1-5-13(22)8-12-21-10-4-9-18-21/h4,9-10,13H,1-3,5-8,11-12H2,(H,19,20)
• InChIKey: MIVUBPNRBFTJRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.929681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9325856
• LogD (pH = 7.4): 1.9327238
• Log P: 1.9327257
• Molar Refractivity: 100.8279 cm^3
• Polarizability: 33.19771 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.66
• LOG S: -2.05
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4