3-(3-cyclopropyl-1H-pyrazol-5-yl)-4-(2-ethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 537587
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: n1(c(c2cc(n[nH]2)C2CC2)n[nH]c1=O)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1n1c(=O)[nH]nc1c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H17N5O2/c1-2-23-14-6-4-3-5-13(14)21-15(19-20-16(21)22)12-9-11(17-18-12)10-7-8-10/h3-6,9-10H,2,7-8H2,1H3,(H,17,18)(H,20,22)
• InChIKey: WGBDQXLZKKEKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.535165
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5099244
• LogD (pH = 7.4): 2.4808638
• Log P: 2.5104387
• Molar Refractivity: 85.2778 cm^3
• Polarizability: 31.834646 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.1
• LOG S: -4.11
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 5