N-[2-(1H-indol-1-yl)ethyl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 535501
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: c1(n(ncc1)C)C(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1ccnn1C)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C15H16N4O/c1-18-14(6-8-17-18)15(20)16-9-11-19-10-7-12-4-2-3-5-13(12)19/h2-8,10H,9,11H2,1H3,(H,16,20)
• InChIKey: GLOCIBFOZXXESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-1-yl)ethyl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(indol-1-yl)ethyl]-2-methylpyrazole-3-carboxamide
• Synonyms: N-[2-(1H-indol-1-yl)ethyl]-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.426012
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5195668
• LogD (pH = 7.4): 1.519582
• Log P: 1.5195823
• Molar Refractivity: 88.8862 cm^3
• Polarizability: 30.218645 Å^3
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -4.6
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 4