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

• ChemBase ID: 520437
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)CCCn1nccc1
• Canonical SMILES: COc1cccc(c1)C1N(CCCn2cccn2)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C24H26N4O/c1-29-19-8-4-7-18(17-19)24-23-21(20-9-2-3-10-22(20)26-23)11-16-27(24)13-6-15-28-14-5-12-25-28/h2-5,7-10,12,14,17,24,26H,6,11,13,15-16H2,1H3
• InChIKey: OIWFSUDBUAHVMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.2719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.414012
• LogD (pH = 7.4): 3.7536922
• Log P: 3.8894038
• Molar Refractivity: 127.4781 cm^3
• Polarizability: 45.78028 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: 3.99
• LOG S: -5.2
• Polar Surface Area: 46.08 Å^2
• Rotatable Bonds: 5