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

• ChemBase ID: 727357
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)C)C(=O)CCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C21H26N4O/c1-14(2)21-20-17(16-6-4-5-7-18(16)23-20)10-11-25(21)19(26)9-8-15-12-22-24(3)13-15/h4-7,12-14,21,23H,8-11H2,1-3H3
• InChIKey: FWFPDQCIQQYMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2850275
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.210924
• LogD (pH = 7.4): 3.211026
• Log P: 3.2110274
• Molar Refractivity: 114.7862 cm^3
• Polarizability: 40.76009 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: 2
• H Donor: 1
• Log P: 3.08
• LOG S: -4.39
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4