N-(3,5-dimethoxyphenyl)-2-{[1-(1H-1,2,4-triazol-5-yl)ethyl]amino}acetamide

• ChemBase ID: 445772
• Molecular Formular: C14H19N5O3
• Molecular Mass: 305.33236
• Monoisotopic Mass: 305.14878949
• SMILES: c1(ncn[nH]1)C(NCC(=O)Nc1cc(cc(c1)OC)OC)C
• Canonical SMILES: COc1cc(NC(=O)CNC(c2ncn[nH]2)C)cc(c1)OC
• InChI: InChI=1S/C14H19N5O3/c1-9(14-16-8-17-19-14)15-7-13(20)18-10-4-11(21-2)6-12(5-10)22-3/h4-6,8-9,15H,7H2,1-3H3,(H,18,20)(H,16,17,19)
• InChIKey: ICBDYUGYXRRALS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-2-{[1-(1H-1,2,4-triazol-5-yl)ethyl]amino}acetamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-2-{[1-(2H-1,2,4-triazol-3-yl)ethyl]amino}acetamide
• Synonyms: N-(3,5-dimethoxyphenyl)-2-{[1-(1H-1,2,4-triazol-5-yl)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.236862
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.40771842
• LogD (pH = 7.4): 0.30237472
• Log P: 0.38813236
• Molar Refractivity: 83.2767 cm^3
• Polarizability: 31.016914 Å^3
• Polar Surface Area: 101.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.46
• LOG S: -1.82
• Polar Surface Area: 101.16 Å^2
• Rotatable Bonds: 7