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

• ChemBase ID: 599129
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: n1(c(=O)[nH]nc1CCc1c([nH]nc1C)C)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(CCc2c(C)n[nH]c2C)n[nH]c1=O
• InChI: InChI=1S/C17H21N5O2/c1-4-24-14-7-5-13(6-8-14)22-16(20-21-17(22)23)10-9-15-11(2)18-19-12(15)3/h5-8H,4,9-10H2,1-3H3,(H,18,19)(H,21,23)
• InChIKey: XIGIXMPFQMICCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.375072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4311619
• LogD (pH = 7.4): 2.43066
• Log P: 2.4349368
• Molar Refractivity: 91.8032 cm^3
• Polarizability: 34.246056 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -3.72
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 6