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

• ChemBase ID: 364897
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1c(n[nH]c1=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H19N5O2/c1-9-7-12(23-4)5-6-14(9)21-15(19-20-16(21)22)8-13-10(2)17-18-11(13)3/h5-7H,8H2,1-4H3,(H,17,18)(H,20,22)
• InChIKey: MBGJAOXDTRHDQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.233036
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1437628
• LogD (pH = 7.4): 2.1410885
• Log P: 2.1469815
• Molar Refractivity: 87.4948 cm^3
• Polarizability: 32.409912 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.32
• LOG S: -3.47
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 4