5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-(1H-pyrazol-3-yl)pyridine

• ChemBase ID: 679768
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(nc1)c1n[nH]cc1
• InChI: InChI=1S/C19H22N6O/c26-19(15-5-6-17(20-14-15)18-7-10-21-23-18)25-12-2-1-4-16(25)8-13-24-11-3-9-22-24/h3,5-7,9-11,14,16H,1-2,4,8,12-13H2,(H,21,23)
• InChIKey: OWXWGOYTCNVZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-(1H-pyrazol-3-yl)pyridine
• IUPAC Traditional name: 5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-(1H-pyrazol-3-yl)pyridine
• Synonyms: 2-(1H-pyrazol-3-yl)-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.976194
• LogD (pH = 7.4): 1.9763476
• Log P: 1.9763497
• Molar Refractivity: 110.5225 cm^3
• Polarizability: 38.593746 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.52
• LOG S: -2.2
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5