N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

• ChemBase ID: 482847
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c12c3c([nH]c1ccc(C(=O)N(CCc1cn(nc1)C)C)c2)CCCC3
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1ccc2c(c1)c1CCCCc1[nH]2)C
• InChI: InChI=1S/C20H24N4O/c1-23(10-9-14-12-21-24(2)13-14)20(25)15-7-8-19-17(11-15)16-5-3-4-6-18(16)22-19/h7-8,11-13,22H,3-6,9-10H2,1-2H3
• InChIKey: AXIDHVNTAFQBKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
• IUPAC Traditional name: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• Synonyms: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.828365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0272403
• LogD (pH = 7.4): 3.0273411
• Log P: 3.0273426
• Molar Refractivity: 111.801 cm^3
• Polarizability: 38.53758 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: 2.19
• LOG S: -3.52
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4