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

• ChemBase ID: 839912
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)CCCn1nccc1
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCCn2cccn2)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C25H28N4O/c1-2-30-20-11-9-19(10-12-20)25-24-22(21-7-3-4-8-23(21)27-24)13-18-28(25)15-6-17-29-16-5-14-26-29/h3-5,7-12,14,16,25,27H,2,6,13,15,17-18H2,1H3
• InChIKey: AAKWMGDOOVHENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7685277
• LogD (pH = 7.4): 4.109856
• Log P: 4.2462115
• Molar Refractivity: 132.2267 cm^3
• Polarizability: 47.62648 Å^3
• Polar Surface Area: 46.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.52
• LOG S: -5.84
• Polar Surface Area: 46.08 Å^2
• Rotatable Bonds: 5