3-(2-aminoethyl)-4-(4-tert-butylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 705430
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: n1(c(=O)[nH]nc1CCN)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: NCCc1n[nH]c(=O)n1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H20N4O/c1-14(2,3)10-4-6-11(7-5-10)18-12(8-9-15)16-17-13(18)19/h4-7H,8-9,15H2,1-3H3,(H,17,19)
• InChIKey: WHJPPMLVVPSFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-4-(4-tert-butylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(2-aminoethyl)-4-(4-tert-butylphenyl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-(2-aminoethyl)-4-(4-tert-butylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.510254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7002567
• LogD (pH = 7.4): 0.6672785
• Log P: 1.7622842
• Molar Refractivity: 74.5649 cm^3
• Polarizability: 28.831257 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.41
• LOG S: -3.16
• Polar Surface Area: 76.7 Å^2
• Rotatable Bonds: 4