1-ethyl-3-methyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-pyrazole

• ChemBase ID: 825309
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(C(=O)N2Cc3c(c4c([nH]3)cccc4)CC2)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C18H20N4O/c1-3-22-10-15(12(2)20-22)18(23)21-9-8-14-13-6-4-5-7-16(13)19-17(14)11-21/h4-7,10,19H,3,8-9,11H2,1-2H3
• InChIKey: QPGFISATGABRBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.368523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9702667
• LogD (pH = 7.4): 1.9703995
• Log P: 1.9704012
• Molar Refractivity: 102.0595 cm^3
• Polarizability: 34.930187 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.5
• LOG S: -3.58
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2