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

• ChemBase ID: 819452
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: n1(c(=O)[nH]nc1CCc1c([nH]nc1C)C)c1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)n1c(CCc2c(C)n[nH]c2C)n[nH]c1=O
• InChI: InChI=1S/C17H21N5O/c1-4-13-6-5-7-14(10-13)22-16(20-21-17(22)23)9-8-15-11(2)18-19-12(15)3/h5-7,10H,4,8-9H2,1-3H3,(H,18,19)(H,21,23)
• InChIKey: OPHZZFWUBROBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.374782
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.190015
• LogD (pH = 7.4): 3.1895106
• Log P: 3.1937902
• Molar Refractivity: 90.2336 cm^3
• Polarizability: 33.47724 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.08
• LOG S: -4.1
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 5