3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase ID: 313811
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: C(=O)(N1CC(c2c(cn[nH]2)CC)CCC1)c1c(nccc1)NC
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cccnc1NC
• InChI: InChI=1S/C17H23N5O/c1-3-12-10-20-21-15(12)13-6-5-9-22(11-13)17(23)14-7-4-8-19-16(14)18-2/h4,7-8,10,13H,3,5-6,9,11H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: IRXNYPNNICPPQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-N-methylpyridin-2-amine
• IUPAC Traditional name: 3-[3-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-N-methylpyridin-2-amine
• Synonyms: 3-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-N-methylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9705677
• LogD (pH = 7.4): 2.1841595
• Log P: 2.187769
• Molar Refractivity: 93.2511 cm^3
• Polarizability: 33.73618 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.38
• LOG S: -3.52
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4