1-{3-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}-1H-pyrazole

• ChemBase ID: 639486
• Molecular Formular: C23H22ClFN4
• Molecular Mass: 408.8989832
• Monoisotopic Mass: 408.15170262
• SMILES: c12C(c3c(Cl)cccc3F)N(CCc1c1c([nH]2)cccc1)CCCn1nccc1
• Canonical SMILES: Fc1cccc(c1C1N(CCCn2cccn2)CCc2c1[nH]c1c2cccc1)Cl
• InChI: InChI=1S/C23H22ClFN4/c24-18-7-3-8-19(25)21(18)23-22-17(16-6-1-2-9-20(16)27-22)10-15-28(23)12-5-14-29-13-4-11-26-29/h1-4,6-9,11,13,23,27H,5,10,12,14-15H2
• InChIKey: BNWBSGQMEWUIOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}-1H-pyrazole
• IUPAC Traditional name: 1-{3-[1-(2-chloro-6-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}pyrazole
• Synonyms: 1-(2-chloro-6-fluorophenyl)-2-[3-(1H-pyrazol-1-yl)propyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.26855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.353126
• LogD (pH = 7.4): 4.784308
• Log P: 4.793822
• Molar Refractivity: 126.0361 cm^3
• Polarizability: 44.72675 Å^3
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.93
• LOG S: -5.9
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 5