1-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 411680
• Molecular Formular: C26H26F2N4O
• Molecular Mass: 448.5076464
• Monoisotopic Mass: 448.20746791
• SMILES: c12C(N(C(=O)CCc3c(n(nc3C)C)C)CCc1c1c([nH]2)cccc1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1c(C)nn(c1C)C)F
• InChI: InChI=1S/C26H26F2N4O/c1-15-18(16(2)31(3)30-15)9-11-24(33)32-13-12-20-19-6-4-5-7-23(19)29-25(20)26(32)21-14-17(27)8-10-22(21)28/h4-8,10,14,26,29H,9,11-13H2,1-3H3
• InChIKey: GVDLIUOLAXIVDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[1-(2,5-difluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• Synonyms: 1-(2,5-difluorophenyl)-2-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.305012
• LogD (pH = 7.4): 4.307501
• Log P: 4.307533
• Molar Refractivity: 135.8286 cm^3
• Polarizability: 47.631725 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: 2.9
• LOG S: -7.88
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4