2-{1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 684117
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)n(nc(c1)C)CCOCC
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCCC1c1ccccn1)C
• InChI: InChI=1S/C18H24N4O2/c1-3-24-12-11-22-17(13-14(2)20-22)18(23)21-10-6-8-16(21)15-7-4-5-9-19-15/h4-5,7,9,13,16H,3,6,8,10-12H2,1-2H3
• InChIKey: SORJLTMQYNLDQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]pyrrolidin-2-yl}pyridine
• Synonyms: 2-(1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-2-pyrrolidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2519618
• LogD (pH = 7.4): 1.2661444
• Log P: 1.2663283
• Molar Refractivity: 103.3141 cm^3
• Polarizability: 35.056164 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.3
• LOG S: -1.35
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6