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

• ChemBase ID: 720125
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n1nc(cn1C(C)C)NC(=O)Cn1ncc(c1)c1cc2c(C(=O)CC2)cc1
• Canonical SMILES: O=C(Nc1nnn(c1)C(C)C)Cn1ncc(c1)c1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C19H20N6O2/c1-12(2)25-10-18(22-23-25)21-19(27)11-24-9-15(8-20-24)13-3-5-16-14(7-13)4-6-17(16)26/h3,5,7-10,12H,4,6,11H2,1-2H3,(H,21,27)
• InChIKey: GIOASPDAYAPEFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-oxo-2,3-dihydro-1H-inden-5-yl)-1H-pyrazol-1-yl]-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]acetamide
• IUPAC Traditional name: N-(1-isopropyl-1,2,3-triazol-4-yl)-2-[4-(1-oxo-2,3-dihydroinden-5-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(1-isopropyl-1H-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: 10.842365
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2387035
• LogD (pH = 7.4): 2.2386017
• Log P: 2.2387514
• Molar Refractivity: 124.8685 cm^3
• Polarizability: 38.78771 Å^3
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -3.02
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 5