3-(1H-imidazol-1-ylmethyl)-1-(1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 866274
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: C(=O)(N1CC(Cn2cncc2)CCC1)c1c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C13H17N5O/c19-13(12-6-15-16-7-12)18-4-1-2-11(9-18)8-17-5-3-14-10-17/h3,5-7,10-11H,1-2,4,8-9H2,(H,15,16)
• InChIKey: GOMHIUCYJIVAQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)-1-(1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)-1-(1H-pyrazole-4-carbonyl)piperidine
• Synonyms: 3-(1H-imidazol-1-ylmethyl)-1-(1H-pyrazol-4-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.97302
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5399545
• LogD (pH = 7.4): -0.07686148
• Log P: -0.007331771
• Molar Refractivity: 72.7089 cm^3
• Polarizability: 26.73099 Å^3
• Polar Surface Area: 66.81 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: -0.75
• LOG S: -1.76
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3