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

• ChemBase ID: 506638
• Molecular Formular: C18H20F2N4O
• Molecular Mass: 346.3744064
• Monoisotopic Mass: 346.16051772
• SMILES: [nH]1c2c(c(c1C)CCNC(=O)C(Cn1nccc1)C)cc(cc2F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)c(CCNC(=O)C(Cn1cccn1)C)c([nH]2)C
• InChI: InChI=1S/C18H20F2N4O/c1-11(10-24-7-3-5-22-24)18(25)21-6-4-14-12(2)23-17-15(14)8-13(19)9-16(17)20/h3,5,7-9,11,23H,4,6,10H2,1-2H3,(H,21,25)
• InChIKey: AYYDKJUAJAWJQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.233987
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.672549
• LogD (pH = 7.4): 2.6726813
• Log P: 2.6726832
• Molar Refractivity: 103.0754 cm^3
• Polarizability: 35.29131 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: 2.34
• LOG S: -3.72
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 6