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

• ChemBase ID: 374336
• Molecular Formular: C24H25FN4O
• Molecular Mass: 404.4799032
• Monoisotopic Mass: 404.20123966
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(cc(cc1)OC)F)CCCn1nccc1
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCCn2cccn2)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C24H25FN4O/c1-30-17-8-9-20(21(25)16-17)24-23-19(18-6-2-3-7-22(18)27-23)10-15-28(24)12-5-14-29-13-4-11-26-29/h2-4,6-9,11,13,16,24,27H,5,10,12,14-15H2,1H3
• InChIKey: ZBLPDQRKUZVVQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.269707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2672849
• LogD (pH = 7.4): 4.0064955
• Log P: 4.032106
• Molar Refractivity: 127.6945 cm^3
• Polarizability: 45.37839 Å^3
• Polar Surface Area: 46.08 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: 4.27
• LOG S: -5.42
• Polar Surface Area: 46.08 Å^2
• Rotatable Bonds: 5