N-{[1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]methyl}benzamide

• ChemBase ID: 844526
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: n1(nc(nc1CNC(=O)c1ccccc1)C1CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccccc1)NCc1nc(nn1c1ccc2c(c1)OCO2)C1CC1
• InChI: InChI=1S/C20H18N4O3/c25-20(14-4-2-1-3-5-14)21-11-18-22-19(13-6-7-13)23-24(18)15-8-9-16-17(10-15)27-12-26-16/h1-5,8-10,13H,6-7,11-12H2,(H,21,25)
• InChIKey: KWRLVVIMQLTZTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.810433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.144503
• LogD (pH = 7.4): 3.144514
• Log P: 3.1445143
• Molar Refractivity: 99.299 cm^3
• Polarizability: 37.97511 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.71
• LOG S: -4.15
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5