[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl](methyl)(1H-pyrazol-3-ylmethyl)amine

• ChemBase ID: 541270
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1c(cc[nH]1)CN(CC(Cc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN(Cc1n[nH]cc1)C
• InChI: InChI=1S/C16H21N3O2/c1-12(9-19(2)10-14-5-6-17-18-14)7-13-3-4-15-16(8-13)21-11-20-15/h3-6,8,12H,7,9-11H2,1-2H3,(H,17,18)
• InChIKey: VMVOUBFMXNGXBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl](methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC Traditional name: [3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl](methyl)(1H-pyrazol-3-ylmethyl)amine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N,2-dimethyl-N-(1H-pyrazol-3-ylmethyl)propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.191093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12360931
• LogD (pH = 7.4): 1.8976623
• Log P: 2.7462077
• Molar Refractivity: 81.973 cm^3
• Polarizability: 31.68823 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -2.81
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6