2-(5,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase ID: 635216
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1C(=O)C(c2c1c(cc(c2)C)C)CC(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)CC1C(=O)Nc2c1cc(C)cc2C
• InChI: InChI=1S/C18H23N5O2/c1-4-5-23-10-20-22-15(23)9-19-16(24)8-14-13-7-11(2)6-12(3)17(13)21-18(14)25/h6-7,10,14H,4-5,8-9H2,1-3H3,(H,19,24)(H,21,25)
• InChIKey: MZCSPVNRYQQYPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-(5,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
• Synonyms: 2-(5,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.854768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0045453
• LogD (pH = 7.4): 1.004661
• Log P: 1.004664
• Molar Refractivity: 98.507 cm^3
• Polarizability: 35.731686 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.51
• LOG S: -2.12
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6