N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenylacetamide

• ChemBase ID: 481894
• Molecular Formular: C19H25N7O3
• Molecular Mass: 399.4469
• Monoisotopic Mass: 399.2018877
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NCc1nc([nH]n1)N)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C19H25N7O3/c1-2-3-9-25-10-11-26(18(29)17(25)28)15(13-7-5-4-6-8-13)16(27)21-12-14-22-19(20)24-23-14/h4-8,15H,2-3,9-12H2,1H3,(H,21,27)(H3,20,22,23,24)
• InChIKey: NDNFBXRIJOBORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenylacetamide
• IUPAC Traditional name: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenylacetamide
• Synonyms: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.367656
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.750968
• LogD (pH = 7.4): 0.723846
• Log P: 0.7671695
• Molar Refractivity: 107.8943 cm^3
• Polarizability: 40.206936 Å^3
• Polar Surface Area: 137.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.51
• LOG S: -3.02
• Polar Surface Area: 137.31 Å^2
• Rotatable Bonds: 8