N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-ethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 574010
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(cn(nc1)CC)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: CCn1ncc(c1)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C16H20N4O/c1-2-20-12-14(11-18-20)16(21)17-8-10-19-9-7-13-5-3-4-6-15(13)19/h3-6,11-12H,2,7-10H2,1H3,(H,17,21)
• InChIKey: UHCVYAZWIFZHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-ethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-ethylpyrazole-4-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-ethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.407987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7745494
• LogD (pH = 7.4): 1.7817899
• Log P: 1.7818835
• Molar Refractivity: 95.5123 cm^3
• Polarizability: 30.871424 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.71
• LOG S: -2.73
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5