2,2-dimethyl-5-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)pentan-1-ol

• ChemBase ID: 628243
• Molecular Formular: C15H27N3O
• Molecular Mass: 265.39438
• Monoisotopic Mass: 265.2154125
• SMILES: c1(c(nn(c1)CC=C)C)CNCCCC(CO)(C)C
• Canonical SMILES: OCC(CCCNCc1cn(nc1C)CC=C)(C)C
• InChI: InChI=1S/C15H27N3O/c1-5-9-18-11-14(13(2)17-18)10-16-8-6-7-15(3,4)12-19/h5,11,16,19H,1,6-10,12H2,2-4H3
• InChIKey: MBLFJAKLUARSON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-5-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)pentan-1-ol
• IUPAC Traditional name: 2,2-dimethyl-5-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)pentan-1-ol
• Synonyms: 5-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-2,2-dimethylpentan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.999702
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2529124
• LogD (pH = 7.4): -0.05213178
• Log P: 1.8968375
• Molar Refractivity: 91.2366 cm^3
• Polarizability: 31.059242 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.54
• LOG S: -1.45
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 9