2-[4-(dimethylamino)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase ID: 626593
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: n1c(n[nH]c1C)CNC(=O)Cc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)N(C)C)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C14H19N5O/c1-10-16-13(18-17-10)9-15-14(20)8-11-4-6-12(7-5-11)19(2)3/h4-7H,8-9H2,1-3H3,(H,15,20)(H,16,17,18)
• InChIKey: WJYZNTUWOGQVJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-[4-(dimethylamino)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
• Synonyms: 2-[4-(dimethylamino)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045269
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2391067
• LogD (pH = 7.4): 1.3231744
• Log P: 1.3339475
• Molar Refractivity: 79.9386 cm^3
• Polarizability: 29.169094 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.19
• LOG S: -2.67
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5