3-(1-methyl-1H-pyrazol-3-yl)-4-(prop-2-en-1-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 721293
• Molecular Formular: C9H11N5O
• Molecular Mass: 205.21654
• Monoisotopic Mass: 205.09636
• SMILES: c1(n(c(=O)[nH]n1)CC=C)c1nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)c1n[nH]c(=O)n1CC=C
• InChI: InChI=1S/C9H11N5O/c1-3-5-14-8(10-11-9(14)15)7-4-6-13(2)12-7/h3-4,6H,1,5H2,2H3,(H,11,15)
• InChIKey: NXBBCHLBJSNSDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-3-yl)-4-(prop-2-en-1-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(1-methylpyrazol-3-yl)-4-(prop-2-en-1-yl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-allyl-5-(1-methyl-1H-pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.050239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0629344
• LogD (pH = 7.4): 1.0620546
• Log P: 1.0629523
• Molar Refractivity: 66.4269 cm^3
• Polarizability: 20.24652 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.98
• LOG S: -1.53
• Polar Surface Area: 68.5 Å^2
• Rotatable Bonds: 3