1-[3-(1H-pyrazol-1-yl)benzoyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase ID: 839058
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: C(=O)(N1CCN(C2Cc3c(CC2)cccc3)CC1)c1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H26N4O/c29-24(21-7-3-8-23(18-21)28-12-4-11-25-28)27-15-13-26(14-16-27)22-10-9-19-5-1-2-6-20(19)17-22/h1-8,11-12,18,22H,9-10,13-17H2
• InChIKey: KYYIUGHKBQKSFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-pyrazol-1-yl)benzoyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC Traditional name: 1-[3-(pyrazol-1-yl)benzoyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• Synonyms: 1-[3-(1H-pyrazol-1-yl)benzoyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6062424
• LogD (pH = 7.4): 3.3036642
• Log P: 3.761535
• Molar Refractivity: 116.29 cm^3
• Polarizability: 44.49813 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.82
• LOG S: -4.43
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3