2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]pyridine

• ChemBase ID: 362274
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C19H18N4O/c24-19(17-13-16(21-22-17)14-7-2-1-3-8-14)23-12-6-10-18(23)15-9-4-5-11-20-15/h1-5,7-9,11,13,18H,6,10,12H2,(H,21,22)
• InChIKey: CAKKNEYYKOGQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.366562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7201874
• LogD (pH = 7.4): 2.7297916
• Log P: 2.7345254
• Molar Refractivity: 92.4787 cm^3
• Polarizability: 36.268894 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: 2.76
• LOG S: -5.31
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3