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

• ChemBase ID: 604026
• Molecular Formular: C25H21N5O
• Molecular Mass: 407.46714
• Monoisotopic Mass: 407.17461032
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)Cc1n[nH]c2c1cccc2
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C25H21N5O/c31-23(15-22-18-8-2-4-10-20(18)28-29-22)30-14-12-17-16-7-1-3-9-19(16)27-24(17)25(30)21-11-5-6-13-26-21/h1-11,13,25,27H,12,14-15H2,(H,28,29)
• InChIKey: AYOBRUZNRATELT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.712117
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.53818
• LogD (pH = 7.4): 3.543579
• Log P: 3.5436695
• Molar Refractivity: 119.1893 cm^3
• Polarizability: 47.87584 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.91
• LOG S: -6.16
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3