2-(2H-1,2,3-benzotriazol-2-yl)-1-[1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase ID: 365105
• Molecular Formular: C25H20ClN5O
• Molecular Mass: 441.9122
• Monoisotopic Mass: 441.13563797
• SMILES: c12C(N(C(=O)Cn3nc4c(n3)cccc4)CCc1c1c([nH]2)cccc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1Cl)[nH]c1c2cccc1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C25H20ClN5O/c26-19-9-3-1-8-18(19)25-24-17(16-7-2-4-10-20(16)27-24)13-14-30(25)23(32)15-31-28-21-11-5-6-12-22(21)29-31/h1-12,25,27H,13-15H2
• InChIKey: STCPSBGOTYGDDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-[1-(2-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• Synonyms: 2-(2H-1,2,3-benzotriazol-2-ylacetyl)-1-(2-chlorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7763853
• LogD (pH = 7.4): 4.776386
• Log P: 4.776386
• Molar Refractivity: 135.2702 cm^3
• Polarizability: 49.72158 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.91
• LOG S: -6.67
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3