4-(butan-2-yl)-3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 827774
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: n1(c(n[nH]c1=O)Cc1ccc(cc1)OC)C(CC)C
• Canonical SMILES: CCC(n1c(n[nH]c1=O)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C14H19N3O2/c1-4-10(2)17-13(15-16-14(17)18)9-11-5-7-12(19-3)8-6-11/h5-8,10H,4,9H2,1-3H3,(H,16,18)
• InChIKey: YGCRSQGWBPWKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butan-2-yl)-3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[(4-methoxyphenyl)methyl]-4-(sec-butyl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-sec-butyl-5-(4-methoxybenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.4996195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6363876
• LogD (pH = 7.4): 2.6360724
• Log P: 2.6363916
• Molar Refractivity: 72.9388 cm^3
• Polarizability: 28.081627 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -3.59
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 5