2-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-2-yl}pyridine

• ChemBase ID: 571854
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1cnn(c1)C(C)C
• InChI: InChI=1S/C17H22N4O/c1-13(2)21-12-14(11-19-21)17(22)20-10-6-4-8-16(20)15-7-3-5-9-18-15/h3,5,7,9,11-13,16H,4,6,8,10H2,1-2H3
• InChIKey: GHPDEADHNLIKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 2-[1-(1-isopropylpyrazole-4-carbonyl)piperidin-2-yl]pyridine
• Synonyms: 2-{1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-2-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1088011
• LogD (pH = 7.4): 2.1228933
• Log P: 2.1230762
• Molar Refractivity: 96.8214 cm^3
• Polarizability: 32.59025 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.76
• LOG S: -0.72
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3