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

• ChemBase ID: 325748
• Molecular Formular: C27H26N4O2
• Molecular Mass: 438.52094
• Monoisotopic Mass: 438.20557609
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cn(nc1)C(C)C)Cc1c(=O)c2c(oc1)cccc2
• Canonical SMILES: O=c1c(coc2c1cccc2)CN1CCc2c(C1c1cnn(c1)C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C27H26N4O2/c1-17(2)31-15-18(13-28-31)26-25-21(20-7-3-5-9-23(20)29-25)11-12-30(26)14-19-16-33-24-10-6-4-8-22(24)27(19)32/h3-10,13,15-17,26,29H,11-12,14H2,1-2H3
• InChIKey: UFQJCZZVDIGULH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.269333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.212978
• LogD (pH = 7.4): 4.260967
• Log P: 4.2616143
• Molar Refractivity: 140.3865 cm^3
• Polarizability: 50.35624 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.77
• LOG S: -5.77
• Polar Surface Area: 67.06 Å^2
• Rotatable Bonds: 3