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

• ChemBase ID: 335660
• Molecular Formular: C25H26N4O2
• Molecular Mass: 414.49954
• Monoisotopic Mass: 414.20557609
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)C(=O)CCn1nccc1
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCn1cccn1
• InChI: InChI=1S/C25H26N4O2/c1-2-31-19-10-8-18(9-11-19)25-24-21(20-6-3-4-7-22(20)27-24)12-17-29(25)23(30)13-16-28-15-5-14-26-28/h3-11,14-15,25,27H,2,12-13,16-17H2,1H3
• InChIKey: GTXDYOWXFZTXHC-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]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 1-(4-ethoxyphenyl)-2-[3-(1H-pyrazol-1-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5228782
• LogD (pH = 7.4): 3.5230114
• Log P: 3.523013
• Molar Refractivity: 131.7418 cm^3
• Polarizability: 47.422665 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -5.99
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 4