2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 500473
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: n1(nccc1)c1cc(CN(C(=O)Cc2cc3c(OCO3)cc2)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N3O3/c1-22(13-16-4-2-5-17(10-16)23-9-3-8-21-23)20(24)12-15-6-7-18-19(11-15)26-14-25-18/h2-11H,12-14H2,1H3
• InChIKey: OMHDMMBPJGMNBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6848717
• LogD (pH = 7.4): 2.684928
• Log P: 2.6849287
• Molar Refractivity: 97.7224 cm^3
• Polarizability: 38.029034 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -3.91
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5