2-[4-(4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)-1H-pyrazol-1-yl]-N-[2-(propan-2-yl)-2H-1,2,3-triazol-4-yl]acetamide

• ChemBase ID: 601455
• Molecular Formular: C19H20N6O3
• Molecular Mass: 380.4005
• Monoisotopic Mass: 380.15968853
• SMILES: n1(nc(cn1)NC(=O)Cn1ncc(c1)c1cc2c(C(=O)CCO2)cc1)C(C)C
• Canonical SMILES: O=C(Nc1cnn(n1)C(C)C)Cn1ncc(c1)c1ccc2c(c1)OCCC2=O
• InChI: InChI=1S/C19H20N6O3/c1-12(2)25-21-9-18(23-25)22-19(27)11-24-10-14(8-20-24)13-3-4-15-16(26)5-6-28-17(15)7-13/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,22,23,27)
• InChIKey: SAAYNDGNJBUGAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)-1H-pyrazol-1-yl]-N-[2-(propan-2-yl)-2H-1,2,3-triazol-4-yl]acetamide
• IUPAC Traditional name: N-(2-isopropyl-1,2,3-triazol-4-yl)-2-[4-(4-oxo-2,3-dihydro-1-benzopyran-7-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(2-isopropyl-2H-1,2,3-triazol-4-yl)-2-[4-(4-oxo-3,4-dihydro-2H-chromen-7-yl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.825688
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4188874
• LogD (pH = 7.4): 1.4187795
• Log P: 1.418935
• Molar Refractivity: 126.7787 cm^3
• Polarizability: 39.471096 Å^3
• Polar Surface Area: 103.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.78
• LOG S: -3.5
• Polar Surface Area: 103.93 Å^2
• Rotatable Bonds: 8