5-tert-butyl-4-({1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}methyl)furan-2-carboxamide

• ChemBase ID: 622426
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)Cn1c(=O)c2n(cn1)ccc2
• Canonical SMILES: NC(=O)c1oc(c(c1)Cn1ncn2c(c1=O)ccc2)C(C)(C)C
• InChI: InChI=1S/C16H18N4O3/c1-16(2,3)13-10(7-12(23-13)14(17)21)8-20-15(22)11-5-4-6-19(11)9-18-20/h4-7,9H,8H2,1-3H3,(H2,17,21)
• InChIKey: PHHBPGOOQCOXEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-4-({1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: 5-tert-butyl-4-({1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl}methyl)furan-2-carboxamide
• Synonyms: 5-tert-butyl-4-[(1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0298518
• LogD (pH = 7.4): 1.0300072
• Log P: 1.030009
• Molar Refractivity: 84.8272 cm^3
• Polarizability: 31.201963 Å^3
• Polar Surface Area: 93.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.77
• LOG S: -2.15
• Polar Surface Area: 95.53 Å^2
• Rotatable Bonds: 4