N-butyl-2-{N-methyl-1-[4-(4H-1,2,4-triazol-4-yl)phenyl]formamido}acetamide

• ChemBase ID: 315129
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: n1(cnnc1)c1ccc(C(=O)N(CC(=O)NCCCC)C)cc1
• Canonical SMILES: CCCCNC(=O)CN(C(=O)c1ccc(cc1)n1cnnc1)C
• InChI: InChI=1S/C16H21N5O2/c1-3-4-9-17-15(22)10-20(2)16(23)13-5-7-14(8-6-13)21-11-18-19-12-21/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,17,22)
• InChIKey: AHYBWOPDDPACPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-{N-methyl-1-[4-(4H-1,2,4-triazol-4-yl)phenyl]formamido}acetamide
• IUPAC Traditional name: N-butyl-2-{N-methyl-1-[4-(1,2,4-triazol-4-yl)phenyl]formamido}acetamide
• Synonyms: N-[2-(butylamino)-2-oxoethyl]-N-methyl-4-(4H-1,2,4-triazol-4-yl)benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.262169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29243097
• LogD (pH = 7.4): 0.29256514
• Log P: 0.29256684
• Molar Refractivity: 99.7715 cm^3
• Polarizability: 33.474003 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.01
• LOG S: -2.82
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7