1-ethyl-4-{[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-3-methyl-1H-pyrazole

• ChemBase ID: 753106
• Molecular Formular: C24H25FN4
• Molecular Mass: 388.4805032
• Monoisotopic Mass: 388.20632504
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)F)Cc1c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)CN1CCc2c(C1c1ccc(cc1)F)[nH]c1c2cccc1)C
• InChI: InChI=1S/C24H25FN4/c1-3-29-15-18(16(2)27-29)14-28-13-12-21-20-6-4-5-7-22(20)26-23(21)24(28)17-8-10-19(25)11-9-17/h4-11,15,24,26H,3,12-14H2,1-2H3
• InChIKey: WYIPMPLDGMPGCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-3-methyl-1H-pyrazole
• IUPAC Traditional name: 1-ethyl-4-{[1-(4-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-3-methylpyrazole
• Synonyms: 2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.271564
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.106144
• LogD (pH = 7.4): 4.5314407
• Log P: 4.5407476
• Molar Refractivity: 126.2296 cm^3
• Polarizability: 44.635498 Å^3
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.58
• LOG S: -5.88
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 3