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

• ChemBase ID: 384234
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H24N4O/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/h4-5,9,11,13-14,17H,1-3,6-8,10,12H2,(H,21,22)
• InChIKey: PGHKAVXAEZBTRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.14435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0119479
• LogD (pH = 7.4): 3.0260592
• Log P: 3.026321
• Molar Refractivity: 93.6307 cm^3
• Polarizability: 35.54472 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