N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 513293
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1n(ncc1)CCC)C
• Canonical SMILES: CCCn1nccc1C(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C20H26N4O/c1-5-9-24-18(7-8-22-24)20(25)21-12-15-10-13(3)11-16-14(4)17(6-2)23-19(15)16/h7-8,10-11,23H,5-6,9,12H2,1-4H3,(H,21,25)
• InChIKey: HTBFOQXRVIAXAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-propylpyrazole-3-carboxamide
• Synonyms: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.370371
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.846901
• LogD (pH = 7.4): 3.846915
• Log P: 3.8469152
• Molar Refractivity: 113.5418 cm^3
• Polarizability: 39.198048 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.59
• LOG S: -4.73
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 6