[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)[(2E)-2-methylbut-2-en-1-yl]amine

• ChemBase ID: 704709
• Molecular Formular: C14H25N3
• Molecular Mass: 235.3684
• Monoisotopic Mass: 235.20484782
• SMILES: n1[nH]c(c(c1C)CCCN(C/C(=C/C)/C)C)C
• Canonical SMILES: C/C=C(/CN(CCCc1c(C)n[nH]c1C)C)\C
• InChI: InChI=1S/C14H25N3/c1-6-11(2)10-17(5)9-7-8-14-12(3)15-16-13(14)4/h6H,7-10H2,1-5H3,(H,15,16)/b11-6+
• InChIKey: FOAZQHBJWGLZIV-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)[(2E)-2-methylbut-2-en-1-yl]amine
• IUPAC Traditional name: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)[(2E)-2-methylbut-2-en-1-yl]amine
• Synonyms: (2E)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,2-dimethylbut-2-en-1-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.5
• LOG S: -2.05
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2

JChem

• LogD (pH = 5.5): -0.708739
• LogD (pH = 7.4): 0.6709417
• Log P: 2.644234
• Molar Refractivity: 76.5035 cm^3
• Polarizability: 28.46221 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.410479
• H Acceptors: 2
• H Donor: 1