5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 691972
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCN(C3Cc4c(CC3)cccc4)CC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H23N5O/c27-21(17-6-8-19-20(14-17)23-24-22-19)26-11-9-25(10-12-26)18-7-5-15-3-1-2-4-16(15)13-18/h1-4,6,8,14,18H,5,7,9-13H2,(H,22,23,24)
• InChIKey: SZHPNRSRZJIFFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.300746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9440277
• LogD (pH = 7.4): 2.5463758
• Log P: 2.6613567
• Molar Refractivity: 105.9284 cm^3
• Polarizability: 40.851746 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -3.95
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2