2-{5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine

• ChemBase ID: 406516
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: c1(C(=O)N2C(c3c(C)cccc3)CCC2)cc(n[nH]1)c1ncccc1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C20H20N4O/c1-14-7-2-3-8-15(14)19-10-6-12-24(19)20(25)18-13-17(22-23-18)16-9-4-5-11-21-16/h2-5,7-9,11,13,19H,6,10,12H2,1H3,(H,22,23)
• InChIKey: DYISPVSISMKWIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine
• IUPAC Traditional name: 2-{5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine
• Synonyms: 2-(5-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-1H-pyrazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.820401
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3999145
• LogD (pH = 7.4): 3.3843484
• Log P: 3.400136
• Molar Refractivity: 97.595 cm^3
• Polarizability: 38.047157 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.36
• LOG S: -2.79
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3