(2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase ID: 828790
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c12c(CN(Cc3n[nH]c(c3)CCC)C)cccc1non2
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1cccc2c1non2)C
• InChI: InChI=1S/C15H19N5O/c1-3-5-12-8-13(17-16-12)10-20(2)9-11-6-4-7-14-15(11)19-21-18-14/h4,6-8H,3,5,9-10H2,1-2H3,(H,16,17)
• InChIKey: BYHWPHFDAKADHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• Synonyms: (2,1,3-benzoxadiazol-4-ylmethyl)methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9386325
• LogD (pH = 7.4): 2.3659604
• Log P: 2.5414467
• Molar Refractivity: 82.73 cm^3
• Polarizability: 31.86393 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -2.78
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6