1-(3-phenyl-1H-pyrazole-4-carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 691814
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C20H23N5O/c26-20(18-15-21-23-19(18)16-7-2-1-3-8-16)25-13-5-4-9-17(25)10-14-24-12-6-11-22-24/h1-3,6-8,11-12,15,17H,4-5,9-10,13-14H2,(H,21,23)
• InChIKey: MPKXVXKPDGMVJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenyl-1H-pyrazole-4-carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-(3-phenyl-1H-pyrazole-4-carbonyl)-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.791218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8080068
• LogD (pH = 7.4): 2.8079946
• Log P: 2.8081717
• Molar Refractivity: 113.0514 cm^3
• Polarizability: 39.493626 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.77
• LOG S: -3.26
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5