1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-(1H-pyrazol-5-yl)piperidine

• ChemBase ID: 635661
• Molecular Formular: C18H27N5
• Molecular Mass: 313.44048
• Monoisotopic Mass: 313.22664589
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: C1CCC(CC1)c1n[nH]cc1CN1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C18H27N5/c1-2-5-14(6-3-1)18-16(11-20-22-18)13-23-10-4-7-15(12-23)17-8-9-19-21-17/h8-9,11,14-15H,1-7,10,12-13H2,(H,19,21)(H,20,22)
• InChIKey: JQGOYZLPDGQVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-(1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-(2H-pyrazol-3-yl)piperidine
• Synonyms: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-(1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10321995
• LogD (pH = 7.4): 1.602243
• Log P: 2.9226763
• Molar Refractivity: 94.4105 cm^3
• Polarizability: 35.542297 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.97
• LOG S: -3.01
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4