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

• ChemBase ID: 371845
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: n12c(nnc1CCC2)CNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C22H22N4O3/c27-22(23-13-21-25-24-20-7-4-10-26(20)21)12-17(15-5-2-1-3-6-15)16-8-9-18-19(11-16)29-14-28-18/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H,23,27)
• InChIKey: OZPNLQXHWKPZNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-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)-3-phenyl-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)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.120987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8084404
• LogD (pH = 7.4): 1.8088089
• Log P: 1.8088144
• Molar Refractivity: 108.4393 cm^3
• Polarizability: 41.132378 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.96
• LOG S: -4.91
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6