3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-indazole

• ChemBase ID: 315409
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O/c27-22(21-19-7-3-4-8-20(19)23-24-21)26-13-11-25(12-14-26)18-10-9-16-5-1-2-6-17(16)15-18/h1-8,18H,9-15H2,(H,23,24)
• InChIKey: PVQAPGFJKQJXQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-indazole
• IUPAC Traditional name: 3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-indazole
• Synonyms: 3-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.19732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2628082
• LogD (pH = 7.4): 2.9486735
• Log P: 3.3846285
• Molar Refractivity: 107.5714 cm^3
• Polarizability: 41.75012 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.81
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2