2-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 723839
• Molecular Formular: C13H15N5O
• Molecular Mass: 257.2911
• Monoisotopic Mass: 257.12766013
• SMILES: c1(=O)c2n(cnn1CCCn1ncc(c1)C)ccc2
• Canonical SMILES: Cc1cnn(c1)CCCn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C13H15N5O/c1-11-8-14-17(9-11)6-3-7-18-13(19)12-4-2-5-16(12)10-15-18/h2,4-5,8-10H,3,6-7H2,1H3
• InChIKey: ZJXCZTSQJPMZKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 2-[3-(4-methylpyrazol-1-yl)propyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 2-[3-(4-methyl-1H-pyrazol-1-yl)propyl]pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7322563
• LogD (pH = 7.4): 0.7325499
• Log P: 0.73255366
• Molar Refractivity: 83.1009 cm^3
• Polarizability: 26.42133 Å^3
• Polar Surface Area: 55.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.56
• LOG S: -1.55
• Polar Surface Area: 57.12 Å^2
• Rotatable Bonds: 4