2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 574841
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: n1(C2CN(C(=O)Cn3c(=O)c4n(cn3)ccc4)C2)nc(cc1C)C
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C16H18N6O2/c1-11-6-12(2)22(18-11)13-7-20(8-13)15(23)9-21-16(24)14-4-3-5-19(14)10-17-21/h3-6,10,13H,7-9H2,1-2H3
• InChIKey: RZJOBKKUYZDJNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 2-{2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5060998
• LogD (pH = 7.4): -0.50329685
• Log P: -0.503261
• Molar Refractivity: 98.3369 cm^3
• Polarizability: 32.391964 Å^3
• Polar Surface Area: 75.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.573198

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.14
• LOG S: -2.77
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 3