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

• ChemBase ID: 382710
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: n1c([nH]nc1CCNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1)N
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCc1n[nH]c(n1)N
• InChI: InChI=1S/C20H21N5O3/c21-20-23-18(24-25-20)8-9-22-19(26)11-15(13-4-2-1-3-5-13)14-6-7-16-17(10-14)28-12-27-16/h1-7,10,15H,8-9,11-12H2,(H,22,26)(H3,21,23,24,25)
• InChIKey: PIOXNHJRHXFJRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.5627897
• LogD (pH = 7.4): 2.557497
• Log P: 2.5938418
• Molar Refractivity: 104.9539 cm^3
• Polarizability: 39.471336 Å^3
• Polar Surface Area: 115.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 8.450601
• H Acceptors: 6
• H Donor: 3

供应商提供(Chembridge)

• Log P: 1.58
• LOG S: -3.32
• Polar Surface Area: 115.15 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 3