1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 567158
• Molecular Formular: C17H27N5
• Molecular Mass: 301.42978
• Monoisotopic Mass: 301.22664589
• SMILES: c1(c([nH]nc1C)C)CN1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H27N5/c1-11(2)16-9-17(21-20-16)14-5-7-22(8-6-14)10-15-12(3)18-19-13(15)4/h9,11,14H,5-8,10H2,1-4H3,(H,18,19)(H,20,21)
• InChIKey: KEMUZLZAKWWTFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.739543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.64884293
• LogD (pH = 7.4): 1.0719765
• Log P: 2.342071
• Molar Refractivity: 92.2497 cm^3
• Polarizability: 34.270325 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: 2.29
• LOG S: -2.35
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4