(1-benzofuran-2-ylmethyl)(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase ID: 662789
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: n1c(cc([nH]1)C)CN(Cc1oc2c(c1)cccc2)C
• Canonical SMILES: CN(Cc1cc2c(o1)cccc2)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C15H17N3O/c1-11-7-13(17-16-11)9-18(2)10-14-8-12-5-3-4-6-15(12)19-14/h3-8H,9-10H2,1-2H3,(H,16,17)
• InChIKey: PZQKXZKNZMJVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzofuran-2-ylmethyl)(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC Traditional name: (1-benzofuran-2-ylmethyl)(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• Synonyms: (1-benzofuran-2-ylmethyl)methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.485278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.728024
• LogD (pH = 7.4): 2.1372197
• Log P: 2.3034575
• Molar Refractivity: 76.2468 cm^3
• Polarizability: 29.941442 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -2.5