N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase ID: 609596
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H26N4O/c1-11-9-12(2)18-17(10-11)13(3)19(21-18)20(25)24(6)8-7-16-14(4)22-23-15(16)5/h9-10,21H,7-8H2,1-6H3,(H,22,23)
• InChIKey: KKDMEFCJBJEODV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.030825
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4751225
• LogD (pH = 7.4): 3.4784725
• Log P: 3.4785154
• Molar Refractivity: 103.8136 cm^3
• Polarizability: 39.123276 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.58
• LOG S: -3.87
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 4