N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 847712
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: n1(ncc(c1)C)C(C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C(n1ncc(c1)C)C)C
• InChI: InChI=1S/C20H26N4O/c1-6-18-14(4)17-8-12(2)7-16(19(17)23-18)10-21-20(25)15(5)24-11-13(3)9-22-24/h7-9,11,15,23H,6,10H2,1-5H3,(H,21,25)
• InChIKey: HUCQTYMDBSOXKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-methylpyrazol-1-yl)propanamide
• Synonyms: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.428949
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9500737
• LogD (pH = 7.4): 3.9501686
• Log P: 3.9501698
• Molar Refractivity: 112.7552 cm^3
• Polarizability: 39.414967 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.57
• LOG S: -4.72
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 5