2-(2,3-dihydro-1H-indol-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-oxoacetamide

• ChemBase ID: 722518
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: N1(C(=O)C(=O)NCc2n[nH]c(c2)COC)c2c(CC1)cccc2
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C16H18N4O3/c1-23-10-13-8-12(18-19-13)9-17-15(21)16(22)20-7-6-11-4-2-3-5-14(11)20/h2-5,8H,6-7,9-10H2,1H3,(H,17,21)(H,18,19)
• InChIKey: VJPBEDYGCSIEGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-indol-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-oxoacetamide
• IUPAC Traditional name: 2-(2,3-dihydroindol-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-oxoacetamide
• Synonyms: 2-(2,3-dihydro-1H-indol-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.425432
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3971065
• LogD (pH = 7.4): 0.39710683
• Log P: 0.3971452
• Molar Refractivity: 85.0827 cm^3
• Polarizability: 32.017117 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.05
• LOG S: -2.85
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5