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

• ChemBase ID: 772579
• Molecular Formular: C14H12ClN5O
• Molecular Mass: 301.73098
• Monoisotopic Mass: 301.07303771
• SMILES: n1(c(c2cc(n[nH]2)C2CC2)n[nH]c1=O)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(=O)[nH]nc1c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C14H12ClN5O/c15-9-2-1-3-10(6-9)20-13(18-19-14(20)21)12-7-11(16-17-12)8-4-5-8/h1-3,6-8H,4-5H2,(H,16,17)(H,19,21)
• InChIKey: TZFHGCNDSZWLHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.551154
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9148455
• LogD (pH = 7.4): 2.886811
• Log P: 2.9153466
• Molar Refractivity: 78.8708 cm^3
• Polarizability: 29.372175 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.36
• LOG S: -4.27
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 3