N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-[4-(1-oxo-2,3-dihydro-1H-inden-5-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 491700
• Molecular Formular: C17H16N6O2
• Molecular Mass: 336.34794
• Monoisotopic Mass: 336.13347378
• SMILES: n1c(cnn1C)NC(=O)Cn1ncc(c1)c1cc2c(C(=O)CC2)cc1
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ncc(c1)c1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C17H16N6O2/c1-22-18-8-16(21-22)20-17(25)10-23-9-13(7-19-23)11-2-4-14-12(6-11)3-5-15(14)24/h2,4,6-9H,3,5,10H2,1H3,(H,20,21,25)
• InChIKey: DJCBZPNLSPFWOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-[4-(1-oxo-2,3-dihydro-1H-inden-5-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(2-methyl-1,2,3-triazol-4-yl)-2-[4-(1-oxo-2,3-dihydroinden-5-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-[4-(1-oxo-2,3-dihydro-1H-inden-5-yl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.827719
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1704962
• LogD (pH = 7.4): 1.1703894
• Log P: 1.1705441
• Molar Refractivity: 116.2727 cm^3
• Polarizability: 35.096684 Å^3
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -2.51
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 4