3-(2-methylphenoxymethyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidine

• ChemBase ID: 824969
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(nn2c(c1)CNCC2)C(=O)N1CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1nn2c(c1)CNCC2)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C20H26N4O2/c1-15-5-2-3-7-19(15)26-14-16-6-4-9-23(13-16)20(25)18-11-17-12-21-8-10-24(17)22-18/h2-3,5,7,11,16,21H,4,6,8-10,12-14H2,1H3
• InChIKey: YSNADBZFLUADTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenoxymethyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidine
• IUPAC Traditional name: 3-(2-methylphenoxymethyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidine
• Synonyms: 2-({3-[(2-methylphenoxy)methyl]piperidin-1-yl}carbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35102037
• LogD (pH = 7.4): 1.8422596
• Log P: 2.0595636
• Molar Refractivity: 112.3623 cm^3
• Polarizability: 38.57702 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -3.16
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4