2-[3-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)propyl]phenol

• ChemBase ID: 548312
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c1(c(nn(c1)CC=C)C)CNCCCc1c(O)cccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCCCc1ccccc1O)C
• InChI: InChI=1S/C17H23N3O/c1-3-11-20-13-16(14(2)19-20)12-18-10-6-8-15-7-4-5-9-17(15)21/h3-5,7,9,13,18,21H,1,6,8,10-12H2,2H3
• InChIKey: APTDRAOTUVROIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)propyl]phenol
• IUPAC Traditional name: 2-[3-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)propyl]phenol
• Synonyms: 2-(3-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}propyl)phenol

CALCULATED PROPERTIES

JChem

• Log P: 2.7114923
• Molar Refractivity: 97.9131 cm^3
• Polarizability: 33.20463 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 10.340783
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.17022033
• LogD (pH = 7.4): 1.0427356

供应商提供(Chembridge)

• Log P: 2.38
• LOG S: -1.72
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 2