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

• ChemBase ID: 837424
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(n[nH]c1=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H19N5O2/c1-10-14(11(2)18-17-10)8-15-19-20-16(22)21(15)9-12-4-6-13(23-3)7-5-12/h4-7H,8-9H2,1-3H3,(H,17,18)(H,20,22)
• InChIKey: HKTGSZQPOXDNJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.101907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6969199
• LogD (pH = 7.4): 1.6992381
• Log P: 1.7000748
• Molar Refractivity: 87.2886 cm^3
• Polarizability: 32.49858 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.84
• LOG S: -3.06
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 5