4-(4-ethyl-1H-pyrazol-5-yl)-1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine

• ChemBase ID: 603703
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)Cc1cc(OC)ccc1n1cccn1
• InChI: InChI=1S/C21H27N5O/c1-3-16-14-22-24-21(16)17-7-11-25(12-8-17)15-18-13-19(27-2)5-6-20(18)26-10-4-9-23-26/h4-6,9-10,13-14,17H,3,7-8,11-12,15H2,1-2H3,(H,22,24)
• InChIKey: NPHBPFFEOVJRFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethyl-1H-pyrazol-5-yl)-1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine
• IUPAC Traditional name: 4-(4-ethyl-2H-pyrazol-3-yl)-1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}piperidine
• Synonyms: 4-(4-ethyl-1H-pyrazol-5-yl)-1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18323976
• LogD (pH = 7.4): 1.8847375
• Log P: 3.2182004
• Molar Refractivity: 109.4953 cm^3
• Polarizability: 41.69925 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -3.2
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6