[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 313975
• Molecular Formular: C12H17N5O
• Molecular Mass: 247.29628
• Monoisotopic Mass: 247.14331019
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1nnc(o1)C
• Canonical SMILES: Cc1nn(cc1CNCc1nnc(o1)C)CC=C
• InChI: InChI=1S/C12H17N5O/c1-4-5-17-8-11(9(2)16-17)6-13-7-12-15-14-10(3)18-12/h4,8,13H,1,5-7H2,2-3H3
• InChIKey: SZOLRHVJMXUPQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-methyl-1,3,4-oxadiazol-2-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [(5-methyl-1,3,4-oxadiazol-2-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• Synonyms: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0444683
• LogD (pH = 7.4): -0.3016867
• Log P: -0.27578127
• Molar Refractivity: 81.2695 cm^3
• Polarizability: 25.86603 Å^3
• Polar Surface Area: 68.77 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: -1.65
• LOG S: 0.1
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 6