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

• ChemBase ID: 475843
• Molecular Formular: C26H23N5O2
• Molecular Mass: 437.49312
• Monoisotopic Mass: 437.185175
• SMILES: c12C(N(C(=O)Cn3nc4c(n3)cccc4)CCc1c1c([nH]2)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C26H23N5O2/c1-33-23-13-7-3-9-19(23)26-25-18(17-8-2-4-10-20(17)27-25)14-15-30(26)24(32)16-31-28-21-11-5-6-12-22(21)29-31/h2-13,26-27H,14-16H2,1H3
• InChIKey: WISZJAYBDQCOAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.178132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0146694
• LogD (pH = 7.4): 4.0146694
• Log P: 4.0146694
• Molar Refractivity: 136.9286 cm^3
• Polarizability: 50.38977 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.11
• LOG S: -6.13
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 3