2-(2-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}ethyl)pyridine

• ChemBase ID: 594270
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCCC1CCc1ccccn1)C)C
• InChI: InChI=1S/C21H30N4O/c1-16(2)14-18-15-20(24(3)23-18)21(26)25-13-7-5-9-19(25)11-10-17-8-4-6-12-22-17/h4,6,8,12,15-16,19H,5,7,9-11,13-14H2,1-3H3
• InChIKey: UZANAWKPGPJNFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1592393
• LogD (pH = 7.4): 3.20604
• Log P: 3.206673
• Molar Refractivity: 115.2788 cm^3
• Polarizability: 39.878807 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.08
• LOG S: -2.26
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6