2-[1-(3-phenyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]pyridine

• ChemBase ID: 832635
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1CCCC1c1ccccn1
• InChI: InChI=1S/C19H18N4O/c24-19(15-13-21-22-18(15)14-7-2-1-3-8-14)23-12-6-10-17(23)16-9-4-5-11-20-16/h1-5,7-9,11,13,17H,6,10,12H2,(H,21,22)
• InChIKey: CXKBIPWVHOKTLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-phenyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]pyridine
• IUPAC Traditional name: 2-[1-(3-phenyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]pyridine
• Synonyms: 2-{1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]pyrrolidin-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.755072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8002326
• LogD (pH = 7.4): 2.8141508
• Log P: 2.8145242
• Molar Refractivity: 92.6012 cm^3
• Polarizability: 36.268616 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: 1.08
• LOG S: -1.14
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3