(2H-1,3-benzodioxol-4-ylmethyl)[(3-tert-butyl-1H-pyrazol-5-yl)methyl]methylamine

• ChemBase ID: 657934
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: n1c(cc([nH]1)CN(Cc1c2OCOc2ccc1)C)C(C)(C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(C)(C)C)Cc1cccc2c1OCO2
• InChI: InChI=1S/C17H23N3O2/c1-17(2,3)15-8-13(18-19-15)10-20(4)9-12-6-5-7-14-16(12)22-11-21-14/h5-8H,9-11H2,1-4H3,(H,18,19)
• InChIKey: AYZPOCXBJYIFAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-4-ylmethyl)[(3-tert-butyl-1H-pyrazol-5-yl)methyl]methylamine
• IUPAC Traditional name: (2H-1,3-benzodioxol-4-ylmethyl)[(5-tert-butyl-2H-pyrazol-3-yl)methyl]methylamine
• Synonyms: (1,3-benzodioxol-4-ylmethyl)[(3-tert-butyl-1H-pyrazol-5-yl)methyl]methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423653
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.33944
• LogD (pH = 7.4): 3.361103
• Log P: 3.417441
• Molar Refractivity: 86.839 cm^3
• Polarizability: 33.522327 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -2.96
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5