1-(3-methyl-1H-pyrazole-5-carbonyl)-3-(1H-pyrazol-5-yl)piperidine

• ChemBase ID: 502054
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: c1(C(=O)N2CC(c3[nH]ncc3)CCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C13H17N5O/c1-9-7-12(17-15-9)13(19)18-6-2-3-10(8-18)11-4-5-14-16-11/h4-5,7,10H,2-3,6,8H2,1H3,(H,14,16)(H,15,17)
• InChIKey: DHZPUZBPUKUQDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-1H-pyrazole-5-carbonyl)-3-(1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-(5-methyl-2H-pyrazole-3-carbonyl)-3-(2H-pyrazol-3-yl)piperidine
• Synonyms: 1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3-(1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8471
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.085427776
• LogD (pH = 7.4): 0.08425619
• Log P: 0.08577084
• Molar Refractivity: 73.4149 cm^3
• Polarizability: 26.647821 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.55
• LOG S: -1.93
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 2