3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-(2-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one

• ChemBase ID: 486390
• Molecular Formular: C27H30N4O2
• Molecular Mass: 442.5527
• Monoisotopic Mass: 442.23687622
• SMILES: c12C(N(C(=O)CCc3c([nH]nc3C)C)CCc1c1c([nH]2)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1c(C)[nH]nc1C
• InChI: InChI=1S/C27H30N4O2/c1-4-33-24-12-8-6-10-22(24)27-26-21(20-9-5-7-11-23(20)28-26)15-16-31(27)25(32)14-13-19-17(2)29-30-18(19)3/h5-12,27-28H,4,13-16H2,1-3H3,(H,29,30)
• InChIKey: QFOYIFDBSUEVDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-(2-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one
• IUPAC Traditional name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-(2-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one
• Synonyms: 2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1-(2-ethoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885169
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.094163
• LogD (pH = 7.4): 4.097546
• Log P: 4.0975895
• Molar Refractivity: 131.3916 cm^3
• Polarizability: 50.94882 Å^3
• Polar Surface Area: 74.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.04
• LOG S: -6.93
• Polar Surface Area: 74.01 Å^2
• Rotatable Bonds: 4