4-(3-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}propoxy)benzamide

• ChemBase ID: 320804
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: c1(=O)c2n(cnn1CCCOc1ccc(C(=O)N)cc1)ccc2
• Canonical SMILES: NC(=O)c1ccc(cc1)OCCCn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C16H16N4O3/c17-15(21)12-4-6-13(7-5-12)23-10-2-9-20-16(22)14-3-1-8-19(14)11-18-20/h1,3-8,11H,2,9-10H2,(H2,17,21)
• InChIKey: ONOJBFYNSJEWBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}propoxy)benzamide
• IUPAC Traditional name: 4-(3-{1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl}propoxy)benzamide
• Synonyms: 4-[3-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)propoxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.619178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48406705
• LogD (pH = 7.4): 0.4842391
• Log P: 0.48424125
• Molar Refractivity: 84.6979 cm^3
• Polarizability: 31.379478 Å^3
• Polar Surface Area: 89.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.56
• LOG S: -1.96
• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 6