3-(4-ethyl-1H-pyrazol-5-yl)-1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine

• ChemBase ID: 708057
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(c(cn[nH]1)CC)C1CN(Cc2c(n3nccc3)ccc(c2)OC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)Cc1cc(OC)ccc1n1cccn1
• InChI: InChI=1S/C21H27N5O/c1-3-16-13-22-24-21(16)17-6-4-10-25(14-17)15-18-12-19(27-2)7-8-20(18)26-11-5-9-23-26/h5,7-9,11-13,17H,3-4,6,10,14-15H2,1-2H3,(H,22,24)
• InChIKey: CTNCOPSEZQFCMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.424809
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.033762805
• LogD (pH = 7.4): 1.6026696
• Log P: 3.2597573
• Molar Refractivity: 109.3965 cm^3
• Polarizability: 41.69888 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: 3.15
• LOG S: -3.55
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6