3-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine-3-carbonyl}pyridine

• ChemBase ID: 849686
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(C(=O)N2CC(C(=O)c3cnccc3)CCC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C18H22N4O2/c1-13(2)22-12-16(10-20-22)18(24)21-8-4-6-15(11-21)17(23)14-5-3-7-19-9-14/h3,5,7,9-10,12-13,15H,4,6,8,11H2,1-2H3
• InChIKey: DMSVRRSCUQXZLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine-3-carbonyl}pyridine
• IUPAC Traditional name: 3-[1-(1-isopropylpyrazole-4-carbonyl)piperidine-3-carbonyl]pyridine
• Synonyms: {1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}(3-pyridinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.843897
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2305225
• LogD (pH = 7.4): 1.23797
• Log P: 1.238066
• Molar Refractivity: 102.8887 cm^3
• Polarizability: 34.502323 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: 0.41
• LOG S: -1.93
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4