3-(3-cyclopropyl-1H-pyrazol-5-yl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 463731
• Molecular Formular: C10H13N5O
• Molecular Mass: 219.24312
• Monoisotopic Mass: 219.11201006
• SMILES: c1(n(c(=O)[nH]n1)CC)c1cc(n[nH]1)C1CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C10H13N5O/c1-2-15-9(13-14-10(15)16)8-5-7(11-12-8)6-3-4-6/h5-6H,2-4H2,1H3,(H,11,12)(H,14,16)
• InChIKey: HDEAOIXBJIYQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-cyclopropyl-1H-pyrazol-5-yl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(5-cyclopropyl-2H-pyrazol-3-yl)-4-ethyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-(3-cyclopropyl-1H-pyrazol-5-yl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.620798
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.009921
• LogD (pH = 7.4): 1.007655
• Log P: 1.0101515
• Molar Refractivity: 59.037 cm^3
• Polarizability: 21.609703 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.43
• LOG S: -2.02
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 3