3-methyl-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 836689
• Molecular Formular: C17H16N6O2
• Molecular Mass: 336.34794
• Monoisotopic Mass: 336.13347378
• SMILES: c1(c2n(c3cc4n(c(=O)oc4cc3)C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cn1c(=O)oc2c1cc(cc2)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H16N6O2/c1-21-14-9-11(2-3-15(14)25-17(21)24)22-6-5-19-16(22)13-8-12-10-18-4-7-23(12)20-13/h2-3,5-6,8-9,18H,4,7,10H2,1H3
• InChIKey: APPBNIAYQUJNBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-methyl-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)-1,3-benzoxazol-2-one
• Synonyms: 3-methyl-5-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2282491
• LogD (pH = 7.4): 0.53724104
• Log P: 1.1041628
• Molar Refractivity: 122.118 cm^3
• Polarizability: 35.559082 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.28
• LOG S: -2.19
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 2