N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 396591
• Molecular Formular: C19H23FN4O
• Molecular Mass: 342.4105232
• Monoisotopic Mass: 342.1855896
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C)C)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H23FN4O/c1-12-17(13(2)24(4)22-12)6-8-19(25)23(3)11-16-10-14-9-15(20)5-7-18(14)21-16/h5,7,9-10,21H,6,8,11H2,1-4H3
• InChIKey: WLHUQWWVCTWHNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.722594
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3381817
• LogD (pH = 7.4): 2.34067
• Log P: 2.340702
• Molar Refractivity: 108.0198 cm^3
• Polarizability: 37.276928 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.18
• LOG S: -3.56
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 5