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

• ChemBase ID: 632364
• Molecular Formular: C23H23FN4
• Molecular Mass: 374.4539232
• Monoisotopic Mass: 374.19067498
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)F)CCCn1nccc1
• Canonical SMILES: Fc1ccc(cc1)C1N(CCCn2cccn2)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C23H23FN4/c24-18-9-7-17(8-10-18)23-22-20(19-5-1-2-6-21(19)26-22)11-16-27(23)13-4-15-28-14-3-12-25-28/h1-3,5-10,12,14,23,26H,4,11,13,15-16H2
• InChIKey: ATKFQPJQNPDUPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 3.0033321
• LogD (pH = 7.4): 4.117312
• Log P: 4.189777
• Molar Refractivity: 121.2313 cm^3
• Polarizability: 42.87679 Å^3
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.27193
• H Acceptors: 2
• H Donor: 1

供应商提供(Chembridge)

• Log P: 4.21
• LOG S: -5.7
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1