3-benzyl-4-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 422074
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: n1(c(n[nH]c1=O)Cc1ccccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)n1c(n[nH]c1=O)Cc1ccccc1
• InChI: InChI=1S/C17H17N3O3/c1-22-14-9-8-13(11-15(14)23-2)20-16(18-19-17(20)21)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,19,21)
• InChIKey: OPBPJHCQYWCSGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-benzyl-4-(3,4-dimethoxyphenyl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-benzyl-4-(3,4-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.629527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8407435
• LogD (pH = 7.4): 2.8384132
• Log P: 2.8407733
• Molar Refractivity: 85.4882 cm^3
• Polarizability: 32.81438 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -4.05
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 5