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

• ChemBase ID: 636614
• Molecular Formular: C22H21ClN4
• Molecular Mass: 376.88194
• Monoisotopic Mass: 376.14547437
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(Cl)cccc1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(C1c1ccccc1Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C22H21ClN4/c1-26-13-15(12-24-26)14-27-11-10-17-16-6-3-5-9-20(16)25-21(17)22(27)18-7-2-4-8-19(18)23/h2-9,12-13,22,25H,10-11,14H2,1H3
• InChIKey: XWRRJXBIINMFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.41
• LOG S: -5.37
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 1
• LogD (pH = 5.5): 4.2610064
• LogD (pH = 7.4): 4.509612
• Log P: 4.513912
• Molar Refractivity: 121.4779 cm^3
• Polarizability: 43.257896 Å^3
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.27045
• H Acceptors: 2