2-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 466596
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C19H20N4O3/c1-26-17-9-3-2-6-14(17)15-7-5-11-22(15)18(24)12-23-19(25)16-8-4-10-21(16)13-20-23/h2-4,6,8-10,13,15H,5,7,11-12H2,1H3
• InChIKey: LBEBPWUPMBHVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 2-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 2-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.532415
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0802066
• LogD (pH = 7.4): 1.080349
• Log P: 1.0803509
• Molar Refractivity: 96.1891 cm^3
• Polarizability: 36.37141 Å^3
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.25
• LOG S: -2.84
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4