3-amino-N-(2-phenylethyl)-N-(propan-2-yl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 780953
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: c1(nc(n[nH]1)N)C(=O)N(CCc1ccccc1)C(C)C
• Canonical SMILES: CC(N(C(=O)c1[nH]nc(n1)N)CCc1ccccc1)C
• InChI: InChI=1S/C14H19N5O/c1-10(2)19(9-8-11-6-4-3-5-7-11)13(20)12-16-14(15)18-17-12/h3-7,10H,8-9H2,1-2H3,(H3,15,16,17,18)
• InChIKey: WOSGULJZEFOGRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2-phenylethyl)-N-(propan-2-yl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: 5-amino-N-isopropyl-N-(2-phenylethyl)-2H-1,2,4-triazole-3-carboxamide
• Synonyms: 3-amino-N-isopropyl-N-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.837212
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9008765
• LogD (pH = 7.4): 1.7714225
• Log P: 1.9028249
• Molar Refractivity: 80.4499 cm^3
• Polarizability: 29.043297 Å^3
• Polar Surface Area: 87.9 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: 1.48
• LOG S: -2.46
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5