3-[1-(2H-1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]propanamide

• ChemBase ID: 482534
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: c1(nn(c(n1)CCC(=O)N)c1cc2c(OCO2)cc1)C(c1ccccc1)O
• Canonical SMILES: NC(=O)CCc1nc(nn1c1ccc2c(c1)OCO2)C(c1ccccc1)O
• InChI: InChI=1S/C19H18N4O4/c20-16(24)8-9-17-21-19(18(25)12-4-2-1-3-5-12)22-23(17)13-6-7-14-15(10-13)27-11-26-14/h1-7,10,18,25H,8-9,11H2,(H2,20,24)
• InChIKey: JQWXOYVXZCNKQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2H-1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]propanamide
• IUPAC Traditional name: 3-[2-(2H-1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide
• Synonyms: 3-{1-(1,3-benzodioxol-5-yl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.370413
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8332582
• LogD (pH = 7.4): 1.8332565
• Log P: 1.8332611
• Molar Refractivity: 97.2014 cm^3
• Polarizability: 37.7838 Å^3
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.71
• LOG S: -3.33
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 6