2-(4-{1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 577530
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: c1(cn(nc1)CCO)C1=CCN(CC1)CCn1cccc1
• Canonical SMILES: OCCn1ncc(c1)C1=CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C16H22N4O/c21-12-11-20-14-16(13-17-20)15-3-7-19(8-4-15)10-9-18-5-1-2-6-18/h1-3,5-6,13-14,21H,4,7-12H2
• InChIKey: CFJIHOSZPCTKSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{1-[2-(pyrrol-1-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)ethanol
• Synonyms: 2-(4-{1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.398737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.783353
• LogD (pH = 7.4): -0.05953266
• Log P: 1.193459
• Molar Refractivity: 96.4099 cm^3
• Polarizability: 32.099277 Å^3
• Polar Surface Area: 46.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.98
• LOG S: -1.11
• Polar Surface Area: 46.22 Å^2
• Rotatable Bonds: 6