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

• ChemBase ID: 787349
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(C(=O)N2C(c3cnccc3)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(N1CCCC1c1cccnc1)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H24N4O/c24-19(16-13-21-22-18(16)14-6-2-1-3-7-14)23-11-5-9-17(23)15-8-4-10-20-12-15/h4,8,10,12-14,17H,1-3,5-7,9,11H2,(H,21,22)
• InChIKey: GDFGMDWHMDMJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.1523695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7239633
• LogD (pH = 7.4): 2.7916293
• Log P: 2.7926598
• Molar Refractivity: 94.0778 cm^3
• Polarizability: 35.5438 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: 1.99
• LOG S: -1.97
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3