1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 769126
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C19H24N6O/c1-23-10-4-7-18(23)16-14-17(22-21-16)19(26)25-12-3-2-6-15(25)8-13-24-11-5-9-20-24/h4-5,7,9-11,14-15H,2-3,6,8,12-13H2,1H3,(H,21,22)
• InChIKey: HFQKRAMLUVXYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.344311
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9515269
• LogD (pH = 7.4): 1.9469438
• Log P: 1.9517342
• Molar Refractivity: 112.4619 cm^3
• Polarizability: 38.95099 Å^3
• Polar Surface Area: 71.74 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 0.59
• LOG S: -2.27
• Polar Surface Area: 71.74 Å^2