3-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-3-carbonyl}pyridine

• ChemBase ID: 492719
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C19H24N4O2/c1-13(2)16-10-17(22(3)21-16)19(25)23-9-5-7-15(12-23)18(24)14-6-4-8-20-11-14/h4,6,8,10-11,13,15H,5,7,9,12H2,1-3H3
• InChIKey: BBSYKVXHBOCQGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-3-carbonyl}pyridine
• IUPAC Traditional name: 3-[1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidine-3-carbonyl]pyridine
• Synonyms: {1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}(3-pyridinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.84331
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7519711
• LogD (pH = 7.4): 1.7594796
• Log P: 1.7595764
• Molar Refractivity: 107.3917 cm^3
• Polarizability: 36.26223 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.25
• LOG S: -3.21
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4