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

• ChemBase ID: 460127
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: n1(c(c2nn(cc2)C)n[nH]c1=O)CC1CCCCC1
• Canonical SMILES: O=c1[nH]nc(n1CC1CCCCC1)c1ccn(n1)C
• InChI: InChI=1S/C13H19N5O/c1-17-8-7-11(16-17)12-14-15-13(19)18(12)9-10-5-3-2-4-6-10/h7-8,10H,2-6,9H2,1H3,(H,15,19)
• InChIKey: SBRPZEPNMBUDQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.058628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.445968
• LogD (pH = 7.4): 2.4451053
• Log P: 2.4459858
• Molar Refractivity: 83.0092 cm^3
• Polarizability: 27.105194 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: 2.85
• LOG S: -3.54
• Polar Surface Area: 68.5 Å^2
• Rotatable Bonds: 3