3-(2H-1,3-benzodioxol-5-yl)-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide

• ChemBase ID: 504381
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: n1nc([nH]c1CNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1)C
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCc1nnc([nH]1)C
• InChI: InChI=1S/C20H20N4O3/c1-13-22-19(24-23-13)11-21-20(25)10-16(14-5-3-2-4-6-14)15-7-8-17-18(9-15)27-12-26-17/h2-9,16H,10-12H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: NUEBPLSEOHQNGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.327705
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3574252
• LogD (pH = 7.4): 1.3576757
• Log P: 1.3581353
• Molar Refractivity: 100.6473 cm^3
• Polarizability: 38.259808 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -4.32
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6