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

• ChemBase ID: 467549
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: n1(c(n[nH]c1=O)Cn1nc(c(c1C)C)C)CC1CCCCC1
• Canonical SMILES: Cc1nn(c(c1C)C)Cc1n[nH]c(=O)n1CC1CCCCC1
• InChI: InChI=1S/C16H25N5O/c1-11-12(2)19-21(13(11)3)10-15-17-18-16(22)20(15)9-14-7-5-4-6-8-14/h14H,4-10H2,1-3H3,(H,18,22)
• InChIKey: YTCHLQIENHPXHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.760051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.722536
• LogD (pH = 7.4): 2.7231102
• Log P: 2.7248888
• Molar Refractivity: 96.992 cm^3
• Polarizability: 32.466957 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -3.99
• Polar Surface Area: 68.5 Å^2
• Rotatable Bonds: 4