N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 730840
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCN1CCc2c1cccc2)C
• InChI: InChI=1S/C18H24N4O/c1-3-6-15-13-17(21(2)20-15)18(23)19-10-12-22-11-9-14-7-4-5-8-16(14)22/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H,19,23)
• InChIKey: MLWMNCOQLOUNCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-5-propylpyrazole-3-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1
• Log P: 2.08
• LOG S: -3.25

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.427037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6141386
• LogD (pH = 7.4): 2.621457
• Log P: 2.6215513
• Molar Refractivity: 104.4606 cm^3
• Polarizability: 34.473923 Å^3
• Polar Surface Area: 50.16 Å^2