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

• ChemBase ID: 367459
• Molecular Formular: C23H23N5O2
• Molecular Mass: 401.46102
• Monoisotopic Mass: 401.185175
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)C(=O)Cn1ncnc1
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cn1cncn1
• InChI: InChI=1S/C23H23N5O2/c1-2-30-17-9-7-16(8-10-17)23-22-19(18-5-3-4-6-20(18)26-22)11-12-28(23)21(29)13-27-15-24-14-25-27/h3-10,14-15,23,26H,2,11-13H2,1H3
• InChIKey: DHDUJXKLPQXBRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.18029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.599276
• LogD (pH = 7.4): 2.599478
• Log P: 2.5994806
• Molar Refractivity: 126.2165 cm^3
• Polarizability: 44.682064 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -4.95
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 3