3-(2H-1,3-benzodioxol-5-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide

• ChemBase ID: 423764
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: n12c(nnc1CCC2)CNC(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCc1nnc2n1CCC2)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H18N4O3/c21-16(17-9-15-19-18-14-2-1-7-20(14)15)6-4-11-3-5-12-13(8-11)23-10-22-12/h3,5,8H,1-2,4,6-7,9-10H2,(H,17,21)
• InChIKey: IUKIKRHCWAYHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.966882
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.38761732
• LogD (pH = 7.4): 0.3879856
• Log P: 0.38799134
• Molar Refractivity: 83.7957 cm^3
• Polarizability: 31.583815 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: 6
• H Donor: 1
• Log P: -0.48
• LOG S: -3.04
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5