1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 444547
• Molecular Formular: C23H21FN4O
• Molecular Mass: 388.4374432
• Monoisotopic Mass: 388.16993953
• SMILES: c12C(N(C(=O)CCn3nccc3)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)CCn1cccn1
• InChI: InChI=1S/C23H21FN4O/c24-19-8-3-1-7-18(19)23-22-17(16-6-2-4-9-20(16)26-22)10-15-28(23)21(29)11-14-27-13-5-12-25-27/h1-9,12-13,23,26H,10-11,14-15H2
• InChIKey: MRXRSCVNUALOQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 1-(2-fluorophenyl)-2-[3-(1H-pyrazol-1-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177955
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4664433
• LogD (pH = 7.4): 3.4665766
• Log P: 3.4665782
• Molar Refractivity: 120.7464 cm^3
• Polarizability: 42.693947 Å^3
• Polar Surface Area: 53.92 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: 3.11
• LOG S: -5.96
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4