4-{[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methyl-1H-pyrazole

• ChemBase ID: 571913
• Molecular Formular: C22H20F2N4
• Molecular Mass: 378.4178064
• Monoisotopic Mass: 378.1656031
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(ccc(c1)F)F)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(C1c1cc(F)ccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C22H20F2N4/c1-27-12-14(11-25-27)13-28-9-8-17-16-4-2-3-5-20(16)26-21(17)22(28)18-10-15(23)6-7-19(18)24/h2-7,10-12,22,26H,8-9,13H2,1H3
• InChIKey: VMLUTCPFQQDZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methyl-1H-pyrazole
• IUPAC Traditional name: 4-{[1-(2,5-difluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methylpyrazole
• Synonyms: 1-(2,5-difluorophenyl)-2-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.39
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 3.98

JChem

• Molar Refractivity: 117.1059 cm^3
• Polarizability: 40.657566 Å^3
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.269304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1220136
• LogD (pH = 7.4): 4.1942677
• Log P: 4.1952715