2-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 742263
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N1C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C16H20N4O2/c1-2-3-6-13-7-4-10-19(13)15(21)11-20-16(22)14-8-5-9-18(14)12-17-20/h4-5,7-9,12-13H,2-3,6,10-11H2,1H3
• InChIKey: RORUQVVVLRGRPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 2-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 2-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499309
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2317657
• LogD (pH = 7.4): 1.2319081
• Log P: 1.2319099
• Molar Refractivity: 84.3965 cm^3
• Polarizability: 31.38087 Å^3
• Polar Surface Area: 57.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.7
• LOG S: -2.84
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 5